| 0RW |
4YXR |
4YXR_3 |
3-methyl-2H-indazole |
C8H8N2 |
Cc1c2ccccc2n[nH]1 |
132.163 |
['CHEMBL1762732'] |
NaN |
1 |
|
|
Cc1[nH]nc2ccccc12 |
[NaN] |
[N] |
[1.0] |
[1.0] |
[NaN] |
[NaN] |
[1.55] |
[1.44] |
0 |
CRYSTAL STRUCTURE OF PKA IN COMPLEX WITH inhibitor. |
1 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; Protein: Mes-Bis-Tris 30Mm pH 6,4, Lithium Chloride 75Mm, Dithiothreitol 1Mm, Ethylenediaminetetraacetic Acid Disodium Salt 0,1Mm, Mega 8 0,15Mm, Pka 10Mg/Ml Reservoir: Methanol 22% |
2015-03-23 |
2.000 |
https://doi.org/10.1002/anie.201500671 |
Bos taurus |
0.252 |
Transferase |
Crystal Solvent Content, Vs (%): 51.69 Matthews Coefficient, Vm (Angstroms**3/Da): 2.55 Crystallization Conditions: Protein: Mes-Bis-Tris 30Mm pH 6,4, Lithium Chloride 75Mm, Dithiothreitol 1Mm, Ethylenediaminetetraacetic Acid Disodium Salt 0,1Mm, Mega 8 0, 15Mm, Pka 10Mg/Ml Reservoir: Methanol 22%, pH 6.4, Vapor Diffusion, Hanging Drop, Temperature 277K |
NaN |
6 |
soaked |
GNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKDGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
350 |
0 |
PKACA |
40.707 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| 152 |
5N3N |
5N3N_3 |
CARNITINE |
C7H16NO3 |
C[N+](C)(C)C[C@@H](CC(=O)O)O |
162.207 |
['CHEMBL1229656'] |
['DB02648'] |
1 |
|
|
C[N+](C)(C)C[C@H](O)CC(=O)O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.963] |
[0.139] |
[0.77] |
[0.76] |
0 |
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule [(2R)-2,4-dihydroxy-4-oxobutyl]-trimethylazanium |
4 |
1 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol |
2017-02-08 |
1.224 |
NaN |
Cricetulus griseus |
0.1529 |
Transferase |
Crystal Solvent Content, Vs (%): 45.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.22 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.9 |
NaN |
MGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
351 |
0 |
PKACA |
40.919 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
False |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[0.0] |
[1.0] |
[X] |
[False] |
True |
True |
True |
Allosteric |
| 15I |
3ZO2 |
3ZO2_3 |
6-(2,9-Diazaspiro[5.5]undecan-9-yl)-9H-purine |
C14H20N6 |
c1[nH]c2c(n1)c(ncn2)N3CCC4(CCCNC4)CC3 |
272.349 |
['CHEMBL2420911'] |
NaN |
1 |
|
|
c1nc(N2CCC3(CCCNC3)CC2)c2nc[nH]c2n1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.974] |
[0.087] |
[1.75] |
[1.45] |
0 |
The Synthesis and Evaluation of Diazaspirocyclic Protein Kinase Inhibitors |
4 |
2 |
X-Ray Diffraction |
NaN; 25Mm Mes-Bistris pH6.5, 75Mm Licl, 1Mm Dtt, 0.1Mm Edta, 1.5Mm Mega8; 4 Degree Celsius |
2013-02-20 |
1.980 |
https://doi.org/10.1016/j.bmc.2013.07.021 |
Bos taurus |
0.1909 |
Transferase/Inhibitor |
Crystal Solvent Content, Vs (%): 54.53 Matthews Coefficient, Vm (Angstroms**3/Da): 2.70 Crystallization Conditions: 25Mm Mes-Bistris pH6.5, 75Mm Licl, 1Mm Dtt, 0.1Mm Edta, 1.5Mm Mega8; 4 Degree Celsius, Temperature 277K |
NaN |
6.5 |
soaked |
MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
351 |
0 |
NaN |
40.998 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
1.98 |
2013.0 |
ligand is compound 14 |
P00517 |
CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC |
7.10 |
IC=80nM |
IC50 |
= |
80.000 |
nM |
80.0 |
nM |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| 1LQ |
6Y0B |
6Y0B_3 |
quinazolin-4-amine |
C8H7N3 |
c1ccc2c(c1)c(ncn2)N |
145.161 |
['CHEMBL266128'] |
NaN |
1 |
|
|
Nc1ncnc2ccccc12 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.959] |
[0.078] |
[0.26] |
[0.66] |
0 |
Crystal structure of the cAMP-dependent protein kinase A cocrystallized with quinazolin-4-amine and PKI (5-24) |
2 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; 100 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.2 Mega 8, 10Mm Quinazolin-4-Amine In Dmso, 0.5 Mm Pki (5-24) And 22 % Methanol (V/V)0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume |
2020-02-07 |
1.710 |
NaN |
Cricetulus griseus |
0.2122 |
Transferase |
Crystal Solvent Content, Vs (%): 55.81 Matthews Coefficient, Vm (Angstroms**3/Da): 2.78 Crystallization Conditions: 100 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.2 Mega 8, 10Mm Quinazolin-4-Amine In Dmso, 0.5 Mm Pki (5-24) And 22 % Methanol (V/V)0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume, pH 6.9, Vapor Diffusion, Hanging Drop, Temperature 277K |
NaN |
6.9 |
NaN |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.114 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| 1SB |
3OVV |
3OVV_3 |
N'-[(1E)-(4-hydroxyphenyl)methylidene]-2-(3-methoxyphenyl)acetohydrazide |
C16H16N2O3 |
COc1cccc(c1)CC(=O)N/N=C/c2ccc(cc2)O |
284.31 |
NaN |
NaN |
1 |
|
|
COc1cccc(CC(=O)N/N=C/c2ccc(O)cc2)c1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.95] |
[0.093] |
[1.36] |
[2.56] |
0 |
Human cAMP-dependent protein kinase in complex with an inhibitor |
2 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 5 Mm Mes, 5Mm Bistris-Propane, 75Mm Licl, 1Mm Dtt, 0.1 Mm Edta, Equilibrated Against Water/Ethanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K |
2010-09-17 |
1.580 |
NaN |
Homo sapiens |
0.2318 |
Transferase/Transferase Inhibitor |
Crystal Solvent Content, Vs (%): 52.26 Matthews Coefficient, Vm (Angstroms**3/Da): 2.58 Crystallization Conditions: 5 Mm Mes, 5Mm Bistris-Propane, 75Mm Licl, 1Mm Dtt, 0.1 Mm Edta, Equilibrated Against Water/Ethanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.9 |
NaN |
MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
351 |
0 |
PKACA |
40.809 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| 1SQ |
7AXW |
7AXW_3 |
ISOQUINOLIN-1-AMINE |
C9H8N2 |
c1ccc2c(c1)ccnc2N |
144.173 |
['CHEMBL62083'] |
NaN |
1 |
|
|
Nc1nccc2ccccc12 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.956] |
[0.078] |
[NaN] |
[NaN] |
0 |
Crystal structure of the cAMP-dependent protein kinase A cocrystallized with 1-aminoisoquinoline and PKI (5-24) |
1 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; 30Mm Mbt, 1Mm Dtt, 0.1Mm Edta, 75Mm Licl, 0.3Mm Mega8, 0.07Mm Pki, 10Mm Of 1-Aminoisoquinoline (Solved In Dmso, 100Mm) And 20% (V/V) Meoh |
2020-11-10 |
1.690 |
NaN |
Cricetulus griseus |
0.2193 |
Transferase |
Crystal Solvent Content, Vs (%): 55.60 Matthews Coefficient, Vm (Angstroms**3/Da): 2.77 Crystallization Conditions: 30Mm Mbt, 1Mm Dtt, 0.1Mm Edta, 75Mm Licl, 0.3Mm Mega8, 0.07Mm Pki, 10Mm Of 1-Aminoisoquinoline (Solved In Dmso, 100Mm) And 20% (V/V) Meoh, pH 6.9, Vapor Diffusion, Hanging Drop, Temperature 277K |
NaN |
6.9 |
NaN |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.114 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| 2PY |
2OH0 |
2OH0_3 |
(2S)-1-{[5-(1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}-3-[(7AS)-7AH-INDOL-3-YL]PROPAN-2-AMINE |
C23H21N5O |
c1cc2c(cc1c3cc(cnc3)OC[C@H](CC4=C5C=CC=CC5N=C4)N)cn[nH]2 |
383.446 |
NaN |
['DB06977'] |
1 |
|
|
N[C@H](COc1cncc(-c2ccc3[nH]ncc3c2)c1)CC1=C2C=CC=CC2N=C1 |
[NaN] |
[Y] |
[1.0] |
[0.9655] |
[NaN] |
[NaN] |
[1.98] |
[1.43] |
0 |
Crystal structure of Protein Kinase A in complex with Pyridine-Pyrazolopyridine Based Inhibitors |
1 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; Vapor Diffusion, Hanging Drop |
2007-01-09 |
2.200 |
https://doi.org/10.1016/j.bmc.2007.01.010 |
Bos taurus |
0.32 |
Transferase |
Crystal Solvent Content, Vs (%): 51.46 Matthews Coefficient, Vm (Angstroms**3/Da): 2.53 Crystallization Conditions: Vapor Diffusion, Hanging Drop |
NaN |
NaN |
soaked |
MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
351 |
0 |
PKACA |
40.678 |
cAMP-Dependent Protein Kinase, Alpha-Catalytic Subunit |
NaN |
2.7.11.11 |
True |
[No] |
2.20 |
2007.0 |
NaN |
P00517 |
CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC |
7.74 |
IC=18nM |
IC50 |
= |
18.000 |
nM |
18.0 |
nM |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| 2SB |
3OWP |
3OWP_3 |
(2S)-2-amino-N'-[(1E)-(3-bromo-4-hydroxyphenyl)methylidene]-2-phenylethanehydrazide |
C15H14BrN3O2 |
c1ccc(cc1)[C@@H](C(=O)N/N=C/c2ccc(c(c2)Br)O)N |
348.195 |
NaN |
NaN |
1 |
|
|
N[C@H](C(=O)N/N=C/c1ccc(O)c(Br)c1)c1ccccc1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.987] |
[0.101] |
[1.29] |
[2.07] |
0 |
Human cAMP-dependent protein kinase in complex with an inhibitor |
1 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 5 Mm Mes, 5Mm Bistris-Propane, 75Mm Licl, 1Mm Dtt, 0.1 Mm Edta, Equilibrated Against Water/Ethanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K |
2010-09-20 |
1.880 |
NaN |
Homo sapiens |
0.2113 |
Transferase/Transferase Inhibitor |
Crystal Solvent Content, Vs (%): 51.99 Matthews Coefficient, Vm (Angstroms**3/Da): 2.56 Crystallization Conditions: 5 Mm Mes, 5Mm Bistris-Propane, 75Mm Licl, 1Mm Dtt, 0.1 Mm Edta, Equilibrated Against Water/Ethanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.9 |
NaN |
MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
351 |
0 |
PKACA |
40.809 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| 35R |
5N23 |
5N23_3 |
1-cyclopropyl-3-{3-[5-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl}urea |
C19H23N7O2 |
c1cc2c(cc1CN3CCOCC3)nc([nH]2)c4c(c[nH]n4)NC(=O)NC5CC5 |
381.432 |
['CHEMBL495727'] |
['DB05169'] |
1 |
|
|
O=C(Nc1c[nH]nc1-c1nc2cc(CN3CCOCC3)ccc2[nH]1)NC1CC1 |
[A, B] |
[Y, Y] |
[1.0, 1.0] |
[0.61, 0.39] |
[0.887, 0.887] |
[0.172, 0.172] |
[2.73, 2.82] |
[1.27, 1.42] |
2 |
Protein kinase A mutants as surrogate model for Aurora B with AT9283 inhibitor |
1 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; 12-26 % (V/V) Methanol |
2017-02-07 |
2.088 |
NaN |
Homo sapiens |
0.239 |
Transferase |
Crystal Solvent Content, Vs (%): 50.87 Matthews Coefficient, Vm (Angstroms**3/Da): 2.50 Crystallization Conditions: 12-26 % (V/V) Methanol, pH 7.5, Vapor Diffusion, Hanging Drop, Temperature 277.15K |
NaN |
7.5 |
NaN |
MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIRTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRIQQAVNFPFLVKLEFSFKDNSNLYMVLEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIKVADFGFAKRVKGRTPWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
352 |
6 |
PKACA |
41.034 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
K47R, L95Q, M120L, V123A, Q181K,T183A |
2.7.11.11 |
True |
[No, No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| 3AB |
5N3Q |
5N3Q_3 |
3-aminobenzamide |
C7H8N2O |
c1cc(cc(c1)N)C(=O)N |
136.151 |
['CHEMBL81977'] |
NaN |
1 |
|
|
NC(=O)c1cccc(N)c1 |
[NaN, NaN] |
[N, N] |
[1.0, 1.0] |
[1.0, 0.61] |
[0.975, 0.876] |
[0.061, 0.117] |
[0.41, 0.2] |
[0.22, 0.14] |
0 |
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 3-Aminobenzamide |
4 |
1 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol |
2017-02-08 |
1.310 |
https://doi.org/10.1002/anie.202011295 |
Cricetulus griseus |
0.1553 |
Transferase |
Crystal Solvent Content, Vs (%): 45.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.23 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.9 |
soaked |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.194 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
False |
[No, No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[2.0] |
[1.0] |
[1.0] |
[A, F] |
[True] |
True |
True |
True |
Orthosteric, Allosteric |
| 3AE |
6SPM |
6SPM_2 |
4-(trifluoromethyl)benzoic acid |
C8H5F3O2 |
c1cc(ccc1C(=O)O)C(F)(F)F |
190.119 |
['CHEMBL443234'] |
NaN |
1 |
|
|
O=C(O)c1ccc(C(F)(F)F)cc1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.96] |
[0.066] |
[1.11] |
[0.81] |
0 |
Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with 4-(trifluoromethyl)benzoic acid |
4 |
1 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 100 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.03 Mega 8 And 23 % Methanol (V/V)0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume |
2019-09-02 |
1.370 |
https://doi.org/10.1002/anie.202011295 |
Cricetulus griseus |
0.1695 |
Transferase |
Crystal Solvent Content, Vs (%): 43.95 Matthews Coefficient, Vm (Angstroms**3/Da): 2.19 Crystallization Conditions: 100 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.03 Mega 8 And 23 % Methanol (V/V)0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.9 |
soaked |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.114 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
False |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| 3SB |
3OXT |
3OXT_3 |
(2S)-2-amino-N'-[(1E)-(2,4-dihydroxy-6-methylphenyl)methylidene]-2-phenylethanehydrazide |
C16H17N3O3 |
Cc1cc(cc(c1/C=N/NC(=O)[C@H](c2ccccc2)N)O)O |
299.324 |
NaN |
NaN |
1 |
|
|
Cc1cc(O)cc(O)c1/C=N/NC(=O)[C@@H](N)c1ccccc1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.946] |
[0.144] |
[1.77] |
[1.14] |
0 |
Human cAMP-dependent protein kinase in complex with an inhibitor |
1 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 5Mm Mes, 5Mm Bistris-Propane, 75Mm Licl, 1Mm Dtt, 0.1 Mm Edta, Equilibrated Against Water/Ethanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K |
2010-09-22 |
2.200 |
NaN |
Homo sapiens |
0.2391 |
Transferase |
Crystal Solvent Content, Vs (%): 52.26 Matthews Coefficient, Vm (Angstroms**3/Da): 2.58 Crystallization Conditions: 5Mm Mes, 5Mm Bistris-Propane, 75Mm Licl, 1Mm Dtt, 0.1 Mm Edta, Equilibrated Against Water/Ethanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.9 |
NaN |
MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
351 |
0 |
PKACA |
40.809 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| 463 |
5N3F |
5N3F_4 |
N-[3-(aminomethyl)phenyl]acetamide |
C9H12N2O |
CC(=O)Nc1cccc(c1)CN |
164.204 |
NaN |
NaN |
1 |
|
|
CC(=O)Nc1cccc(CN)c1 |
[NaN, NaN] |
[Y, Y] |
[1.0, 1.0] |
[1.0, 1.0] |
[0.937, 0.764] |
[0.126, 0.235] |
[0.2, 0.4] |
[0.25, 0.49] |
0 |
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule N-[3-(aminomethyl)phenyl]acetamide |
4 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol |
2017-02-08 |
1.680 |
NaN |
Cricetulus griseus |
0.1929 |
Transferase |
Crystal Solvent Content, Vs (%): 57.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.84 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.9 |
NaN |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.194 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No, No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[2.0] |
[1.0] |
[1.0] |
[A, X] |
[True] |
True |
True |
True |
Orthosteric, Allosteric |
| 46L |
5N3E |
5N3E_3 |
6-(dimethylamino)pyridine-3-carboxylic acid |
C8H10N2O2 |
CN(C)c1ccc(cn1)C(=O)O |
166.177 |
['CHEMBL394288'] |
NaN |
1 |
|
|
CN(C)c1ccc(C(=O)O)cn1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.98] |
[0.063] |
[1.24] |
[0.76] |
0 |
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 6-dimethylaminopyridine-3-carboxylic acid |
3 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol |
2017-02-08 |
1.529 |
https://doi.org/10.1002/anie.202011295 |
Cricetulus griseus |
0.1846 |
Transferase |
Crystal Solvent Content, Vs (%): 57.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.83 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.9 |
soaked |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.194 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| 46P |
5N3A |
5N3A_5 |
4-methyl-5-(1-methyl-1H-imidazol-2-yl)-1,3-thiazol-2-amine |
C8H10N4S |
Cc1c(sc(n1)N)c2nccn2C |
194.257 |
NaN |
NaN |
1 |
|
|
Cc1nc(N)sc1-c1nccn1C |
[NaN] |
[Y] |
[0.7692] |
[0.5385] |
[0.839] |
[0.153] |
[0.89] |
[2.21] |
0 |
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-amine |
4 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol |
2017-02-08 |
1.404 |
NaN |
Cricetulus griseus |
0.184 |
Transferase |
Crystal Solvent Content, Vs (%): 56.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.82 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K |
46P A 404 |
6.9 |
NaN |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.194 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| 47V |
5N1L |
5N1L_3 |
2,5-dimethyl-N-(pyridin-4-yl)furan-3-carboxamide |
C12H12N2O2 |
Cc1cc(c(o1)C)C(=O)Nc2ccncc2 |
216.236 |
['CHEMBL2357735'] |
NaN |
1 |
|
|
Cc1cc(C(=O)Nc2ccncc2)c(C)o1 |
[NaN] |
[Y] |
[1.0] |
[0.91] |
[0.96] |
[0.072] |
[1.36] |
[2.23] |
0 |
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 2,5-dimethyl-N-pyridin-4-ylfuran-3-carboxamide |
4 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol |
2017-02-06 |
1.489 |
NaN |
Cricetulus griseus |
0.1748 |
Transferase |
Crystal Solvent Content, Vs (%): 56.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.82 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.9 |
NaN |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.194 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| 489 |
5N1K |
5N1K_3 |
(1S)-2-amino-1-(4-fluorophenyl)ethanol |
C8H10FNO |
c1cc(ccc1[C@@H](CN)O)F |
155.17 |
NaN |
NaN |
1 |
|
|
NC[C@@H](O)c1ccc(F)cc1 |
[NaN, NaN, NaN] |
[Y, Y, Y] |
[1.0, 0.6364, 0.6364] |
[1.0, 0.6364, 0.6364] |
[0.931, 0.705, 0.9] |
[0.121, 0.239, 0.281] |
[0.39, 0.49, 0.92] |
[0.4, 0.5, 0.48] |
0 |
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 2-amino-1-(4-fluorophenyl)ethanol |
4 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol |
2017-02-06 |
1.800 |
NaN |
Cricetulus griseus |
0.2071 |
Transferase |
Crystal Solvent Content, Vs (%): 55.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.76 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K |
489 A 402 489 B 101 |
6.9 |
NaN |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.114 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No, No, No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A, B] |
[2.0, 1.0] |
[1.0, 0.0] |
[1.0, 1.0] |
[A, X, X] |
[True, False] |
False |
False |
False |
Orthosteric, Allosteric; Allosteric |
| 495 |
5BX6 |
5BX6_3 |
4-chlorophthalazin-1(2H)-one |
C8H5ClN2O |
c1ccc2c(c1)C(=O)NN=C2Cl |
180.591 |
['CHEMBL2381525'] |
NaN |
1 |
|
|
O=c1[nH]nc(Cl)c2ccccc12 |
[NaN] |
[Y] |
[1.0] |
[0.9458] |
[0.933] |
[0.102] |
[2.65] |
[1.93] |
0 |
PKA in complex with a halogenated phthalazinone fragment compound. |
4 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; The Droplets, Containing 10 Mg/Ml Pka.\n25 Mm Bis-Tris-Hcl, pH 7.0, 150 Mm Kcl, 1.5Mm Octanoyl-N-Methylglucamide And 0.8 Mm Pki Peptide, Were Equilibrated Against 12-26 % (V/V) Methanol. |
2015-06-08 |
1.890 |
NaN |
Homo sapiens |
0.2178 |
Transferase |
Crystal Solvent Content, Vs (%): 51.02 Matthews Coefficient, Vm (Angstroms**3/Da): 2.51 Crystallization Conditions: The Droplets, Containing 10 Mg/Ml Pka. 25 Mm Bis-Tris-Hcl, pH 7.0, 150 Mm Kcl, 1.5Mm Octanoyl-N- Methylglucamide And 0.8 Mm Pki Peptide, Were Equilibrated Against 12-26 % (V/V) Methanol., Vapor Diffusion, Hanging Drop, Temperature 277K |
NaN |
7.0 |
NaN |
MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
351 |
0 |
PKACA |
40.889 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| 4L7 |
4UJA |
4UJA_3 |
7-{(3S,4R)-4-[(5-bromothiophen-2-yl)carbonyl]pyrrolidin-3-yl}quinazolin-4(3H)-one |
C17H14BrN3O2S |
c1cc2c(cc1[C@H]3CNC[C@@H]3C(=O)c4ccc(s4)Br)N=CNC2=O |
404.281 |
NaN |
NaN |
2 |
|
|
O=C(c1ccc(Br)s1)[C@H]1CNC[C@@H]1c1ccc2c(=O)[nH]cnc2c1 |
[NaN] |
[Y] |
[1.0] |
[0.9783] |
[0.972] |
[0.079] |
[0.45] |
[1.01] |
0 |
Protein Kinase A in complex with an Inhibitor |
3 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; 10Mg/Ml Protein, 25Mm Bistris/Mes pH6.9, 50Mm Kcl, 1.5Mm Octanoyl-N-Methylglucamide, 1Mm Protein Kinase Inhibitor Peptide, Vapor Diffusion, Hanging Drop, Temperature 277K |
2015-04-09 |
1.930 |
https://doi.org/10.1002/CHEM.201503552 |
Homo sapiens |
0.206 |
Transferase |
Crystal Solvent Content, Vs (%): 51.12 Matthews Coefficient, Vm (Angstroms**3/Da): 2.52 Crystallization Conditions: 10Mg/Ml Protein, 25Mm Bistris/Mes pH6.9, 50Mm Kcl, 1.5Mm Octanoyl-N-Methylglucamide, 1Mm Protein Kinase Inhibitor Peptide, Vapor Diffusion, Hanging Drop, Temperature 277K |
NaN |
6.9 |
co-crystallized |
MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
351 |
0 |
NaN |
40.809 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
1.93 |
2016.0 |
compound 1p |
P17612 |
CAMP-DEPENDENT PROTEIN KINASE |
9.05 |
Ki=0.9nM |
Ki |
= |
0.900 |
nM |
0.9 |
nM |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[True] |
False |
True |
True |
Orthosteric |
| 4L7 |
4Z83 |
4Z83_3 |
7-{(3S,4R)-4-[(5-bromothiophen-2-yl)carbonyl]pyrrolidin-3-yl}quinazolin-4(3H)-one |
C17H14BrN3O2S |
c1cc2c(cc1[C@H]3CNC[C@@H]3C(=O)c4ccc(s4)Br)N=CNC2=O |
404.281 |
NaN |
NaN |
2 |
|
|
O=C(c1ccc(Br)s1)[C@H]1CNC[C@@H]1c1ccc2c(=O)[nH]cnc2c1 |
[A, B, NaN] |
[Y, Y, Y] |
[1.0, 1.0, 0.375] |
[0.9696, 0.9888, 0.3337] |
[0.948, 0.948, 0.959] |
[0.103, 0.103, 0.126] |
[0.68, 0.68, 0.69] |
[0.97, 0.97, 0.77] |
2 |
PKAB3 in complex with pyrrolidine inhibitor 47a |
2 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; The Droplets, Containing 16 Mg/Ml Pkab3, 25 Mm Bis-Tris-Hcl, pH 7.0, 150 Mm Kcl, 1.5Mm Octanoyl-N-Methylglucamide And 0.8 Mm Pki Peptide, Were Equilibrated Against 12-26 % (V/V) Methanol. |
2015-04-08 |
1.800 |
https://doi.org/10.1002/chem.201503552 |
Bos taurus |
0.2175 |
Transferase |
Crystal Solvent Content, Vs (%): 47.28 Matthews Coefficient, Vm (Angstroms**3/Da): 2.33 Crystallization Conditions: The Droplets, Containing 16 Mg/Ml Pkab3, 25 Mm Bis-Tris-Hcl, pH 7.0, 150 Mm Kcl, 1.5Mm Octanoyl-N- Methylglucamide And 0.8 Mm Pki Peptide, Were Equilibrated Against 12-26 % (V/V) Methanol., Vapor Diffusion, Sitting Drop, Temperature 277K |
4L7 E 402 |
7.0 |
co-crystallized |
GNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
350 |
3 |
PKACA |
40.697 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
V123A, L173M, Q181K |
2.7.11.11 |
True |
[No, No, No] |
1.80 |
2015.0 |
ligand is (+)-1p |
P00517 |
CAMP-DEPENDENT PROTEIN KINASE |
7.40 |
Ki=40nM |
Ki |
= |
40.000 |
nM |
40.0 |
nM |
[E] |
[2.0] |
[1.0] |
[1.0] |
[A, X] |
[True] |
False |
True |
True |
Orthosteric, Allosteric |
| 4NB |
5N3J |
5N3J_3 |
4-NITROBENZOIC ACID |
C7H5NO4 |
c1cc(ccc1C(=O)O)[N+](=O)[O-] |
167.119 |
['CHEMBL101263'] |
NaN |
1 |
|
|
O=C(O)c1ccc([N+](=O)[O-])cc1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.975] |
[0.088] |
[0.83] |
[0.76] |
0 |
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 4-Nitrobenzoic acid |
4 |
1 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol |
2017-02-08 |
1.120 |
https://doi.org/10.1002/anie.202011295 |
Cricetulus griseus |
0.1476 |
Transferase |
Crystal Solvent Content, Vs (%): 45.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.22 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.9 |
soaked |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.194 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
False |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| 4PY |
2OJF |
2OJF_3 |
(2S)-1-(6H-INDOL-3-YL)-3-{[5-(7H-PYRAZOLO[3,4-C]PYRIDIN-5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE |
C22H20N6O |
c1c(cncc1OC[C@H](CC2=C3C=CCC=C3N=C2)N)C4=NCC5=NN=CC5=C4 |
384.434 |
NaN |
['DB07124'] |
1 |
|
|
N[C@H](COc1cncc(C2=NCC3=NN=CC3=C2)c1)CC1=C2C=CCC=C2N=C1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[NaN] |
[NaN] |
[3.08] |
[1.8] |
0 |
Crystal structure of Protein Kinase A in complex with Pyridine-Pyrazolopyridine based inhibitors |
1 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; Vapor Diffusion, Hanging Drop |
2007-01-12 |
2.100 |
https://doi.org/10.1016/j.bmc.2007.01.010 |
Bos taurus |
0.29 |
Transferase |
Crystal Solvent Content, Vs (%): 52.16 Matthews Coefficient, Vm (Angstroms**3/Da): 2.57 Crystallization Conditions: Vapor Diffusion, Hanging Drop |
NaN |
NaN |
soaked |
MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
351 |
0 |
PKACA |
40.678 |
cAMP-Dependent Protein Kinase, Alpha-Catalytic Subunit |
NaN |
2.7.11.11 |
True |
[No] |
2.10 |
2007.0 |
NaN |
P00517 |
CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC |
6.96 |
IC=110nM |
IC50 |
= |
110.000 |
nM |
110.0 |
nM |
[E] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| 4SB |
3P0M |
3P0M_3 |
(2R)-4-amino-N'-[(1E)-(3-bromo-4-hydroxyphenyl)methylidene]-2-phenylbutanehydrazide |
C17H18BrN3O2 |
c1ccc(cc1)[C@@H](CCN)C(=O)N/N=C/c2ccc(c(c2)Br)O |
376.248 |
NaN |
NaN |
1 |
|
|
NCC[C@@H](C(=O)N/N=C/c1ccc(O)c(Br)c1)c1ccccc1 |
[A, B] |
[Y, Y] |
[1.0, 1.0] |
[0.95, 0.943] |
[0.976, 0.976] |
[0.167, 0.167] |
[3.18, 3.18] |
[1.39, 1.39] |
2 |
Human cAMP-dependent protein kinase in complex with an inhibitor |
1 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 5Mm Mes, 5Mm Bistris-Propane, 75Mm Licl, 1Mm Dtt, 0.1Mm Edta, Equilibrated Against Water/Ethanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K |
2010-09-29 |
2.030 |
NaN |
Homo sapiens |
0.2047 |
Transferase |
Crystal Solvent Content, Vs (%): 51.58 Matthews Coefficient, Vm (Angstroms**3/Da): 2.54 Crystallization Conditions: 5Mm Mes, 5Mm Bistris-Propane, 75Mm Licl, 1Mm Dtt, 0.1Mm Edta, Equilibrated Against Water/Ethanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.9 |
NaN |
MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
351 |
0 |
PKACA |
40.809 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No, No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| 4W1 |
5BX7 |
5BX7_3 |
1-benzothiophen-3-ylmethanol |
C9H8OS |
c1ccc2c(c1)c(cs2)CO |
164.224 |
['CHEMBL3358210'] |
NaN |
1 |
|
|
OCc1csc2ccccc12 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.84] |
[0.161] |
[3.12] |
[2.71] |
0 |
PKA in complex with a benzothiophene fragment compound. |
4 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; The Droplets, Containing 10 Mg/Ml Pka.\n25 Mm Bis-Tris-Hcl, pH 7.0, 150 Mm Kcl, 1.5Mm Octanoyl-N-Methylglucamide And 0.8 Mm Pki Peptide, Were Equilibrated Against 12-26 % (V/V) Methanol. |
2015-06-08 |
1.890 |
NaN |
Homo sapiens |
0.2262 |
Transferase |
Crystal Solvent Content, Vs (%): 51.33 Matthews Coefficient, Vm (Angstroms**3/Da): 2.53 Crystallization Conditions: The Droplets, Containing 10 Mg/Ml Pka. 25 Mm Bis-Tris-Hcl, pH 7.0, 150 Mm Kcl, 1.5Mm Octanoyl-N- Methylglucamide And 0.8 Mm Pki Peptide, Were Equilibrated Against 12-26 % (V/V) Methanol., Vapor Diffusion, Hanging Drop, Temperature 277K |
NaN |
7.0 |
NaN |
MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
351 |
0 |
PKACA |
40.889 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| 504 |
5UZK |
5UZK_3 |
2-{3-[3-(piperidin-4-yl)propoxy]phenyl}-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide |
C26H29N5O2S |
c1cc(cc(c1)OCCCC2CCNCC2)CC(=O)Nc3nc(cs3)c4c[nH]c5c4cccn5 |
475.606 |
['CHEMBL4245242'] |
NaN |
1 |
|
|
O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(-c2c[nH]c3ncccc23)cs1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.933] |
[0.153] |
[1.02] |
[1.5] |
0 |
Crystal Structure of PKA bound to an pyrrolo pyridine inhibitor |
1 |
2 |
X-Ray Diffraction |
Vapor Diffusion; 2% Mpd, Vapor Diffusion, Hanging Drop |
2017-02-26 |
2.300 |
https://doi.org/10.1016/j.bmcl.2018.06.040 |
Homo sapiens |
0.253 |
Transferase/Transferase Inhibitor |
Crystal Solvent Content, Vs (%): 54.33 Matthews Coefficient, Vm (Angstroms**3/Da): 2.69 Crystallization Conditions: 2% Mpd, Vapor Diffusion, Hanging Drop, pH 7.0, Temperature 277K |
NaN |
7.0 |
NaN |
MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
351 |
0 |
PKACA |
40.809 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
2.30 |
2018.0 |
ligand is compound 35 |
P17612 |
CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA |
6.74 |
Ki=180nM |
Ki |
= |
180.000 |
nM |
180.0 |
nM |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| 5AO |
5N3O |
5N3O_3 |
3-(1,3-oxazol-5-yl)aniline |
C9H8N2O |
c1cc(cc(c1)N)c2cnco2 |
160.173 |
['CHEMBL3262562'] |
NaN |
1 |
|
|
Nc1cccc(-c2cnco2)c1 |
[NaN, NaN, NaN] |
[Y, Y, Y] |
[1.0, 1.0, 1.0] |
[1.0, 1.0, 1.0] |
[0.929, 0.982, 0.925] |
[0.119, 0.054, 0.105] |
[1.21, 1.25, 1.17] |
[0.67, 0.63, 0.65] |
0 |
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 3-(1,3-oxazol-5-yl)aniline |
6 |
1 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol |
2017-02-08 |
1.320 |
NaN |
Cricetulus griseus |
0.158 |
Transferase |
Crystal Solvent Content, Vs (%): 45.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.23 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.9 |
NaN |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.194 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
False |
[No, No, No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[3.0] |
[1.0] |
[2.0] |
[X, A, K] |
[True] |
True |
True |
True |
Allosteric, Orthosteric, Allosteric |
| 5H1 |
5N3P |
5N3P_3 |
1H-indol-5-ol |
C8H7NO |
c1cc2c(cc[nH]2)cc1O |
133.147 |
['CHEMBL404923'] |
NaN |
1 |
|
|
Oc1ccc2[nH]ccc2c1 |
[NaN] |
[N] |
[1.0] |
[1.0] |
[0.955] |
[0.08] |
[0.91] |
[0.66] |
0 |
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 1H-Indol-5-ol |
4 |
1 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol |
2017-02-08 |
1.580 |
NaN |
Cricetulus griseus |
0.1807 |
Transferase |
Crystal Solvent Content, Vs (%): 45.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.23 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.9 |
NaN |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.194 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
False |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| 6J9 |
5IZJ |
5IZJ_5 |
4-(piperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine |
C10H13N5 |
c1c[nH]c2c1c(ncn2)N3CCNCC3 |
203.244 |
['CHEMBL595554'] |
NaN |
2 |
|
|
c1nc(N2CCNCC2)c2cc[nH]c2n1 |
[NaN, NaN] |
[Y, Y] |
[1.0, 1.0] |
[1.0, 1.0] |
[0.589, 0.711] |
[0.288, 0.269] |
[1.35, 1.38] |
[2.01, 1.94] |
0 |
Complex of PKA with the bisubstrate protein kinase inhibitor ARC-1411 |
28 |
4 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; 0.4M Lithium Sulfate, 0.1M pHosphate Citrate pH 4.5, 17%-19% Peg 1.5K |
2016-03-25 |
1.850 |
https://doi.org/10.1021/acs.bioconjchem.6b00293 |
Homo sapiens |
0.22585 |
Transferase |
Crystal Solvent Content, Vs (%): 51.12 Matthews Coefficient, Vm (Angstroms**3/Da): 2.52 Crystallization Conditions: 0.4M Lithium Sulfate, 0.1M pHosphate Citrate pH 4.5, 17%-19% Peg 1.5K, Vapor Diffusion, Hanging Drop, Temperature 277.15K |
NaN |
4.5 |
co-crystallized |
MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
351 |
0 |
PKACA |
40.809 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No, No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A, B] |
[2.0, 2.0] |
[1.0, 1.0] |
[1.0, 1.0] |
[A, X, A, X] |
[True, True] |
True |
True |
True |
Orthosteric, Allosteric; Orthosteric, Allosteric |
| 6J9 |
5J5X |
5J5X_4 |
4-(piperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine |
C10H13N5 |
c1c[nH]c2c1c(ncn2)N3CCNCC3 |
203.244 |
['CHEMBL595554'] |
NaN |
2 |
|
|
c1nc(N2CCNCC2)c2cc[nH]c2n1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.783] |
[0.325] |
[1.28] |
[2.05] |
0 |
Complex of PKA with the bisubstrate protein kinase inhibitor ARC-1416 |
4 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; 18% Peg3350, 0.2M Liso4 |
2016-04-04 |
2.600 |
https://doi.org/10.1021/acs.bioconjchem.6b00293 |
Homo sapiens |
0.30895 |
Transferase |
Crystal Solvent Content, Vs (%): 50.64 Matthews Coefficient, Vm (Angstroms**3/Da): 2.49 Crystallization Conditions: 18% Peg3350, 0.2M Liso4, pH 7.0, Vapor Diffusion, Hanging Drop, Temperature 277.15K |
NaN |
7.0 |
co-crystallized |
MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
351 |
0 |
PKACA |
40.809 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[2.0] |
[1.0] |
[1.0] |
[A, X] |
[True] |
False |
True |
True |
Orthosteric, Allosteric |
| 6TV |
5LCQ |
5LCQ_3 |
~{N}-[2-(propylamino)ethyl]isoquinoline-5-sulfonamide |
C14H19N3O2S |
CCCNCCNS(=O)(=O)c1cccc2c1ccnc2 |
293.385 |
['CHEMBL343437'] |
NaN |
2 |
|
|
CCCNCCNS(=O)(=O)c1cccc2cnccc12 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.978] |
[0.08] |
[0.39] |
[0.42] |
0 |
Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with long-chain Fasudil-derivative (Ligand 05) |
4 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; Drop:\n10 Mg/Ml Pka (0.240 Mm)\n30 Mm Mbt (Mes/Bis-Tris Puffer pH 6.9)\n1 Mm Dtt\n0.1 Mm Edta\n75 Mm Licl\n0.03 Mm Mega 8\n0.07Mm Pki (Sigma: P7739)\n1.2 Mm Ligand Solved In Dmso (50 Mm Stock)\n\nReservoir: 18% Methanol\n\n0.003 Ml Drop Volume, 0.4 Ml Reservoir Volume |
2016-06-22 |
1.423 |
NaN |
Cricetulus griseus |
0.171 |
Transferase |
Crystal Solvent Content, Vs (%): 53.10 Matthews Coefficient, Vm (Angstroms**3/Da): 2.15 Crystallization Conditions: Drop: 10 Mg/Ml Pka (0.240 Mm) 30 Mm Mbt (Mes/Bis-Tris Puffer pH 6.9) 1 Mm Dtt 0.1 Mm Edta 75 Mm Licl 0.03 Mm Mega 8 0.07Mm Pki (Sigma: P7739) 1.2 Mm Ligand Solved In Dmso (50 Mm Stock) Reservoir: 18% Methanol 0.003 Ml Drop Volume, 0.4 Ml Reservoir Volume, Vapor Diffusion, Hanging Drop, Temperature 277.15K |
NaN |
6.9 |
NaN |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.114 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| 6TV |
6YQI |
6YQI_3 |
~{N}-[2-(propylamino)ethyl]isoquinoline-5-sulfonamide |
C14H19N3O2S |
CCCNCCNS(=O)(=O)c1cccc2c1ccnc2 |
293.385 |
['CHEMBL343437'] |
NaN |
2 |
|
|
CCCNCCNS(=O)(=O)c1cccc2cnccc12 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.961] |
[0.102] |
[0.36] |
[0.61] |
0 |
Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with long-chain Fasudil-derivative N-[2-(propylamino)ethyl]isoquinoline-5-sulfonamide (soaked) |
1 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; 0.24Mm Pka, 30Mm Mbt (Mes/Bis-Tris Buffer pH 6.2-6.9), 1Mm Dtt, 0.1Mm Edta, 75Mm Licl, 0.3Mm Mega 8, 0.7Mm Pki, 16%(V/V) Methanol; Soaking In Buffer Described With 0.12Mm Ligand Solved In Dmso And 30%(V/V) Mpd |
2020-04-17 |
1.420 |
https://doi.org/10.1002/cmdc.202000565 |
Cricetulus griseus |
0.1801 |
Transferase |
Crystal Solvent Content, Vs (%): 55.92 Matthews Coefficient, Vm (Angstroms**3/Da): 2.79 Crystallization Conditions: 0.24Mm Pka, 30Mm Mbt (Mes/Bis-Tris Buffer pH 6.2-6.9), 1Mm Dtt, 0.1Mm Edta, 75Mm Licl, 0.3Mm Mega 8, 0.7Mm Pki, 16%(V/V) Methanol; Soaking In Buffer Described With 0.12Mm Ligand Solved In Dmso And 30%(V/V) Mpd, pH 6.9, Vapor Diffusion, Hanging Drop, Temperature 277K |
NaN |
6.2 |
soaked |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.194 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| 6TX |
5LCR |
5LCR_3 |
2-[isoquinolin-5-ylsulfonyl(propyl)amino]ethylazanium |
C14H20N3O2S |
CCCN(CC[NH3+])S(=O)(=O)c1cccc2c1ccnc2 |
294.393 |
NaN |
NaN |
2 |
|
|
CCCN(CCN)S(=O)(=O)c1cccc2cnccc12 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.971] |
[0.082] |
[0.29] |
[0.55] |
0 |
Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with open-chain Fasudil-derivative (Ligand 04) |
7 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; Drop:\n10 Mg/Ml Pka (0.240 Mm)\n30 Mm Mbt (Mes/Bis-Tris Puffer pH 6.9)\n1 Mm Dtt\n0.1 Mm Edta\n75 Mm Licl\n0.03 Mm Mega 8\n0.07Mm Pki (Sigma: P7739)\n1.2 Mm Ligand Solved In Dmso (100 Mm Stock)\n\nReservoir: 14% Methanol\n\n0.003 Ml Drop Volume, 0.4 Ml Reservoir Volume |
2016-06-22 |
1.565 |
NaN |
Cricetulus griseus |
0.1965 |
Transferase |
Crystal Solvent Content, Vs (%): 53.80 Matthews Coefficient, Vm (Angstroms**3/Da): 2.18 Crystallization Conditions: Drop: 10 Mg/Ml Pka (0.240 Mm) 30 Mm Mbt (Mes/Bis-Tris Puffer pH 6.9) 1 Mm Dtt 0.1 Mm Edta 75 Mm Licl 0.03 Mm Mega 8 0.07Mm Pki (Sigma: P7739) 1.2 Mm Ligand Solved In Dmso (100 Mm Stock) Reservoir: 14% Methanol 0.003 Ml Drop Volume, 0.4 Ml Reservoir Volume, Vapor Diffusion, Hanging Drop, Temperature 277.15K |
NaN |
6.9 |
NaN |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.114 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| 6TX |
6YQJ |
6YQJ_3 |
2-[isoquinolin-5-ylsulfonyl(propyl)amino]ethylazanium |
C14H20N3O2S |
CCCN(CC[NH3+])S(=O)(=O)c1cccc2c1ccnc2 |
294.393 |
NaN |
NaN |
2 |
|
|
CCCN(CCN)S(=O)(=O)c1cccc2cnccc12 |
[NaN] |
[Y] |
[1.0] |
[0.805] |
[0.948] |
[0.092] |
[0.32] |
[0.47] |
0 |
Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with open-chain Fasudil-derivative 2-[isoquinolin-5-ylsulfonyl(propyl)amino]ethylazanium (soaked) |
1 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; 0.24Mm Pka, 30Mm Mbt (Mes/Bis-Tris Buffer pH 6.2-6.9), 1Mm Dtt, 0.1Mm Edta, 75Mm Licl, 0.3Mm Mega 8, 0.7Mm Pki, 16%(V/V) Methanol; Soaking In Buffer Described With 0.12Mm Ligand Solved In Dmso And 30%(V/V) Mpd |
2020-04-17 |
1.580 |
https://doi.org/10.1002/cmdc.202000565 |
Cricetulus griseus |
0.2005 |
Transferase |
Crystal Solvent Content, Vs (%): 56.20 Matthews Coefficient, Vm (Angstroms**3/Da): 2.81 Crystallization Conditions: 0.24Mm Pka, 30Mm Mbt (Mes/Bis-Tris Buffer pH 6.2-6.9), 1Mm Dtt, 0.1Mm Edta, 75Mm Licl, 0.3Mm Mega 8, 0.7Mm Pki, 16%(V/V) Methanol; Soaking In Buffer Described With 0.12Mm Ligand Solved In Dmso And 30%(V/V) Mpd, pH 6.9, Vapor Diffusion, Hanging Drop, Temperature 277K |
NaN |
6.2 |
soaked |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.194 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| 6TY |
5LCT |
5LCT_3 |
5-[(2~{R})-2-methylpiperazin-1-yl]sulfonylisoquinoline |
C14H17N3O2S |
C[C@@H]1CNCCN1S(=O)(=O)c2cccc3c2ccnc3 |
291.369 |
['CHEMBL1318551'] |
NaN |
1 |
|
|
C[C@@H]1CNCCN1S(=O)(=O)c1cccc2cnccc12 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.969] |
[0.081] |
[0.34] |
[0.56] |
0 |
Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with a R-methyl-piperazine substituted Fasudil-derivative (Ligand 02) |
4 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; Drop:\n10 Mg/Ml Pka (0.240 Mm)\n30 Mm Mbt (Mes/Bis-Tris Puffer pH 6.9)\n1 Mm Dtt\n0.1 Mm Edta\n75 Mm Licl\n0.03 Mm Mega 8\n0.07Mm Pki (Sigma: P7739)\n1.2 Mm Ligand Solved In Dmso (50 Mm Stock)\n\nReservoir: 19% Methanol\n\n0.003 Ml Drop Volume, 0.4 Ml Reservoir Volume |
2016-06-22 |
1.615 |
NaN |
Cricetulus griseus |
0.1742 |
Transferase |
Crystal Solvent Content, Vs (%): 55.36 Matthews Coefficient, Vm (Angstroms**3/Da): 2.15 Crystallization Conditions: Drop: 10 Mg/Ml Pka (0.240 Mm) 30 Mm Mbt (Mes/Bis-Tris Puffer pH 6.9) 1 Mm Dtt 0.1 Mm Edta 75 Mm Licl 0.03 Mm Mega 8 0.07Mm Pki (Sigma: P7739) 1.2 Mm Ligand Solved In Dmso (50 Mm Stock) Reservoir: 19% Methanol 0.003 Ml Drop Volume, 0.4 Ml Reservoir Volume, Vapor Diffusion, Hanging Drop, Temperature 277.15K |
NaN |
6.9 |
NaN |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.114 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| 7CB |
5M0C |
5M0C_3 |
isoquinoline-5-sulfonamide |
C9H8N2O2S |
c1cc2cnccc2c(c1)S(=O)(=O)N |
208.237 |
NaN |
NaN |
1 |
|
|
NS(=O)(=O)c1cccc2cnccc12 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.949] |
[0.135] |
[0.3] |
[0.41] |
0 |
Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with the Fasudil-fragment isoquinoline-5-sulfonamide |
3 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; Drop:\n10 Mg/Ml Pka (0.240 Mm)\n30 Mm Mbt (Mes/Bis-Tris Puffer pH 6.9)\n1 Mm Dtt\n0.1 Mm Edta\n75 Mm Licl\n0.03 Mm Mega 8\n0.07Mm Pki (Sigma: P7739)\n0.12 Mm Ligand Solved In Dmso (100 Mm Stock)\n\nReservoir: 14% Methanol\n\n0.003 Ml Drop Volume, 0.4 Ml Reservoir Volume |
2016-10-04 |
1.734 |
NaN |
Cricetulus griseus |
0.2004 |
Transferase |
Crystal Solvent Content, Vs (%): 51.26 Matthews Coefficient, Vm (Angstroms**3/Da): 2.18 Crystallization Conditions: Drop: 10 Mg/Ml Pka (0.240 Mm) 30 Mm Mbt (Mes/Bis-Tris Puffer pH 6.9) 1 Mm Dtt 0.1 Mm Edta 75 Mm Licl 0.03 Mm Mega 8 0.07Mm Pki (Sigma: P7739) 0.12 Mm Ligand Solved In Dmso (100 Mm Stock) Reservoir: 14% Methanol 0.003 Ml Drop Volume, 0.4 Ml Reservoir Volume, Vapor Diffusion, Hanging Drop, Temperature 277.15K |
NaN |
6.9 |
NaN |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.114 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| 7CT |
5M0L |
5M0L_3 |
~{N}-methylisoquinoline-5-sulfonamide |
C10H10N2O2S |
CNS(=O)(=O)c1cccc2c1ccnc2 |
222.264 |
NaN |
NaN |
2 |
|
|
CNS(=O)(=O)c1cccc2cnccc12 |
[NaN, NaN] |
[Y, Y] |
[1.0, 1.0] |
[1.0, 1.0] |
[0.984, 0.974] |
[0.097, 0.074] |
[0.27, 0.34] |
[0.66, 0.48] |
0 |
Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with the methylated Fasudil-derived fragment N-methylisoquinoline-5-sulfonamide (Ligand 02) |
3 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; Drop:\n10 Mg/Ml Pka (0.240 Mm)\n30 Mm Mbt (Mes/Bis-Tris Puffer pH 6.9)\n1 Mm Dtt\n0.1 Mm Edta\n75 Mm Licl\n0.03 Mm Mega 8\n0.07Mm Pki (Sigma: P7739)\n1.2 Mm Ligand Solved In Dmso (100 Mm Stock)\nReservoir: 16% Methanol\n0.003 Ml Drop Volume, 0.4 Ml Reservoir Volume |
2016-10-05 |
1.465 |
NaN |
Cricetulus griseus |
0.1728 |
Transferase |
Crystal Solvent Content, Vs (%): 51.90 Matthews Coefficient, Vm (Angstroms**3/Da): 2.15 Crystallization Conditions: Drop: 10 Mg/Ml Pka (0.240 Mm) 30 Mm Mbt (Mes/Bis-Tris Puffer pH 6.9) 1 Mm Dtt 0.1 Mm Edta 75 Mm Licl 0.03 Mm Mega 8 0.07Mm Pki (Sigma: P7739) 1.2 Mm Ligand Solved In Dmso (100 Mm Stock) Reservoir: 16% Methanol 0.003 Ml Drop Volume, 0.4 Ml Reservoir Volume, Vapor Diffusion, Hanging Drop, Temperature 277.15K |
NaN |
6.9 |
NaN |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.114 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No, No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[2.0] |
[1.0] |
[1.0] |
[A, X] |
[True] |
False |
True |
True |
Orthosteric, Allosteric |
| 7CT |
6YNC |
6YNC_3 |
~{N}-methylisoquinoline-5-sulfonamide |
C10H10N2O2S |
CNS(=O)(=O)c1cccc2c1ccnc2 |
222.264 |
NaN |
NaN |
2 |
|
|
CNS(=O)(=O)c1cccc2cnccc12 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.98] |
[0.063] |
[0.2] |
[0.49] |
0 |
Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with the methylated Fasudil-derived fragment N-methylisoquinoline-5-sulfonamide (soaked) |
1 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; 0.24Mm Pka, 30Mm Mbt (Mes/Bis-Tris Buffer pH 6.2-6.9), 1Mm Dtt, 0.1Mm Edta, 75Mm Licl, 0.3Mm Mega 8, 0.7Mm Pki, 16%(V/V) Methanol; Soaking In Buffer Described With 0.12Mm Ligand Solved In Dmso And 30%(V/V) Mpd |
2020-04-13 |
1.400 |
https://doi.org/10.1002/cmdc.202000565 |
Cricetulus griseus |
0.1729 |
Transferase |
Crystal Solvent Content, Vs (%): 56.07 Matthews Coefficient, Vm (Angstroms**3/Da): 2.80 Crystallization Conditions: 0.24Mm Pka, 30Mm Mbt (Mes/Bis-Tris Buffer pH 6.2-6.9), 1Mm Dtt, 0.1Mm Edta, 75Mm Licl, 0.3Mm Mega 8, 0.7Mm Pki, 16%(V/V) Methanol; Soaking In Buffer Described With 0.12Mm Ligand Solved In Dmso And 30%(V/V) Mpd, pH 6.9, Vapor Diffusion, Hanging Drop, Temperature 277K |
NaN |
6.2 |
soaked |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.194 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[True] |
False |
True |
True |
Orthosteric |
| 7K7 |
5M71 |
5M71_3 |
5-[[(2~{R})-2-methyl-1,4-diazepan-4-ium-1-yl]sulfonyl]isoquinoline |
C15H20N3O2S |
C[C@@H]1C[NH2+]CCCN1S(=O)(=O)c2cccc3c2ccnc3 |
306.403 |
NaN |
NaN |
1 |
|
|
C[C@@H]1CNCCCN1S(=O)(=O)c1cccc2cnccc12 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.972] |
[0.077] |
[0.62] |
[0.46] |
0 |
Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with an (R)-methyl substitued Fasudil-derivative. |
2 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; Drop:\n10 Mg/Ml Pka (0.240 Mm)\n30 Mm Mbt (Mes/Bis-Tris Puffer pH 6.9)\n1 Mm Dtt\n0.1 Mm Edta\n75 Mm Licl\n0.03 Mm Mega 8\n0.07Mm Pki (Sigma: P7739)\n1.2 Mm Ligand Solved In Dmso (50 Mm Stock)\n\nReservoir: 19% Methanol\n\n0.003 Ml Drop Volume, 0.4 Ml Reservoir Volume |
2016-10-26 |
1.488 |
NaN |
Cricetulus griseus |
0.1761 |
Transferase |
Crystal Solvent Content, Vs (%): 54.71 Matthews Coefficient, Vm (Angstroms**3/Da): 2.15 Crystallization Conditions: Drop: 10 Mg/Ml Pka (0.240 Mm) 30 Mm Mbt (Mes/Bis-Tris Puffer pH 6.9) 1 Mm Dtt 0.1 Mm Edta 75 Mm Licl 0.03 Mm Mega 8 0.07Mm Pki (Sigma: P7739) 1.2 Mm Ligand Solved In Dmso (50 Mm Stock) Reservoir: 19% Methanol 0.003 Ml Drop Volume, 0.4 Ml Reservoir Volume, Vapor Diffusion, Hanging Drop, Temperature 277.15K |
NaN |
6.9 |
NaN |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.114 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| 7KB |
5M6Y |
5M6Y_3 |
5-(1,4-diazepan-1-ylsulfonyl)-4-methyl-isoquinoline |
C15H19N3O2S |
Cc1cncc2c1c(ccc2)S(=O)(=O)N3CCCNCC3 |
305.395 |
NaN |
NaN |
2 |
|
|
Cc1cncc2cccc(S(=O)(=O)N3CCCNCC3)c12 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.973] |
[0.079] |
[0.31] |
[0.71] |
0 |
Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with a methylisoquinoline Fasudil-derivative |
2 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; Drop:\n10 Mg/Ml Pka (0.240 Mm)\n30 Mm Mbt (Mes/Bis-Tris Puffer pH 6.9)\n1 Mm Dtt\n0.1 Mm Edta\n75 Mm Licl\n0.03 Mm Mega 8\n0.07Mm Pki (Sigma: P7739)\n1.2 Mm Ligand Solved In Dmso (50 Mm Stock)\n\nReservoir: 20% Methanol\n\n0.003 Ml Drop Volume, 0.4 Ml Reservoir Volume |
2016-10-26 |
1.367 |
NaN |
Cricetulus griseus |
0.1663 |
Transferase |
Crystal Solvent Content, Vs (%): 54.56 Matthews Coefficient, Vm (Angstroms**3/Da): 2.15 Crystallization Conditions: Drop: 10 Mg/Ml Pka (0.240 Mm) 30 Mm Mbt (Mes/Bis-Tris Puffer pH 6.9) 1 Mm Dtt 0.1 Mm Edta 75 Mm Licl 0.03 Mm Mega 8 0.07Mm Pki (Sigma: P7739) 1.2 Mm Ligand Solved In Dmso (50 Mm Stock) Reservoir: 20% Methanol 0.003 Ml Drop Volume, 0.4 Ml Reservoir Volume, Vapor Diffusion, Hanging Drop, Temperature 277.15K |
NaN |
6.9 |
NaN |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.114 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| 7KB |
6YQK |
6YQK_3 |
5-(1,4-diazepan-1-ylsulfonyl)-4-methyl-isoquinoline |
C15H19N3O2S |
Cc1cncc2c1c(ccc2)S(=O)(=O)N3CCCNCC3 |
305.395 |
NaN |
NaN |
2 |
|
|
Cc1cncc2cccc(S(=O)(=O)N3CCCNCC3)c12 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.963] |
[0.075] |
[0.27] |
[0.74] |
0 |
Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with a methylisoquinoline Fasudil-derivative (soaked) |
1 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; 0.24Mm Pka, 30Mm Mbt (Mes/Bis-Tris Buffer pH 6.2-6.9), 1Mm Dtt, 0.1Mm Edta, 75Mm Licl, 0.3Mm Mega 8, 0.7Mm Pki, 16%(V/V) Methanol; Soaking In Buffer Described With 0.12Mm Ligand Solved In Dmso And 30%(V/V) Mpd |
2020-04-17 |
1.670 |
https://doi.org/10.1002/cmdc.202000565 |
Cricetulus griseus |
0.2017 |
Transferase |
Crystal Solvent Content, Vs (%): 56.34 Matthews Coefficient, Vm (Angstroms**3/Da): 2.82 Crystallization Conditions: 0.24Mm Pka, 30Mm Mbt (Mes/Bis-Tris Buffer pH 6.2-6.9), 1Mm Dtt, 0.1Mm Edta, 75Mm Licl, 0.3Mm Mega 8, 0.7Mm Pki, 16%(V/V) Methanol; Soaking In Buffer Described With 0.12Mm Ligand Solved In Dmso And 30%(V/V) Mpd, pH 6.9, Vapor Diffusion, Hanging Drop, Temperature 277K |
NaN |
6.2 |
soaked |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.194 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| 7N9 |
5MHI |
5MHI_4 |
(5-chloranyl-2-methoxy-phenyl)methylazanium |
C8H11ClNO |
COc1ccc(cc1C[NH3+])Cl |
172.632 |
NaN |
NaN |
1 |
|
|
COc1ccc(Cl)cc1CN |
[NaN, NaN] |
[Y, Y] |
[1.0, 0.6364] |
[1.0, 0.6364] |
[0.923, 0.942] |
[0.14, 0.082] |
[0.17, 0.38] |
[0.51, 0.6] |
0 |
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule (5-chloro-2-methoxyphenyl)methanamine |
4 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol |
2016-11-24 |
1.489 |
NaN |
Cricetulus griseus |
0.1647 |
Transferase |
Crystal Solvent Content, Vs (%): 53.91 Matthews Coefficient, Vm (Angstroms**3/Da): 2.67 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K |
7N9 A 403 |
6.9 |
NaN |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.114 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No, No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[2.0] |
[1.0] |
[1.0] |
[A, X] |
[True] |
True |
True |
True |
Orthosteric, Allosteric |
| 7QF |
7PIE |
7PIE_3 |
2-azanyl-5-[3-[(2R)-morpholin-2-yl]phenyl]benzenecarbonitrile |
C17H17N3O |
c1cc(cc(c1)[C@@H]2CNCCO2)c3ccc(c(c3)C#N)N |
279.336 |
NaN |
NaN |
1 |
|
|
N#Cc1cc(-c2cccc([C@@H]3CNCCO3)c2)ccc1N |
[NaN] |
[Y] |
[1.0] |
[0.869] |
[0.9] |
[0.123] |
[0.23] |
[0.43] |
0 |
Protein kinase A catalytic subunit in complex with PKI5-24 and EN068 |
2 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; Protein At 8 Mg/Ml In 100 Mm Mes-Bis-Tris pH 6.9, 75 Mm Lithium Chloride, 1 Mm Dtt, 100 Mm Sodium-Edta. Master-Mix: 540 Ul Of Protein + 15 Ul 10 Mm Mega8 In Water + 45 Ul 10 Mm Pki5-24 In Protein-Buffer. 70 % Master-Mix Mixed With 30 % 50 Mm Ligand In Dmso Before Setting Of Drops. 15-24 % Methanol/Water In Reservoir. |
2021-08-19 |
1.427 |
https://doi.org/10.1021/acs.jmedchem.2c00813 |
Cricetulus griseus |
0.157911 |
Transferase |
Crystal Solvent Content, Vs (%): 54.52 Matthews Coefficient, Vm (Angstroms**3/Da): 2.70 Crystallization Conditions: Protein At 8 Mg/Ml In 100 Mm Mes-Bis -Tris pH 6.9, 75 Mm Lithium Chloride, 1 Mm Dtt, 100 Mm Sodium- Edta. Master-Mix: 540 Ul Of Protein + 15 Ul 10 Mm Mega8 In Water + 45 Ul 10 Mm Pki5-24 In Protein-Buffer. 70 % Master-Mix Mixed With 30 % 50 Mm Ligand In Dmso Before Setting Of Drops. 15-24 % Methanol/Water In Reservoir., Vapor Diffusion, Sitting Drop, Temperature 277.15K |
NaN |
6.9 |
co-crystallized |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.194 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| 7QI |
7PID |
7PID_3 |
2-azanyl-5-[3-[(3R)-morpholin-3-yl]phenyl]benzenecarbonitrile |
C17H17N3O |
c1cc(cc(c1)[C@@H]2COCCN2)c3ccc(c(c3)C#N)N |
279.336 |
NaN |
NaN |
1 |
|
|
N#Cc1cc(-c2cccc([C@@H]3COCCN3)c2)ccc1N |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.938] |
[0.082] |
[0.25] |
[0.41] |
0 |
Protein kinase A catalytic subunit in complex with PKI5-24 and EN060 |
2 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; Protein At 8 Mg/Ml In 100 Mm Mes-Bis-Tris pH 6.9, 75 Mm Lithium Chloride, 1 Mm Dtt, 100 Mm Sodium-Edta. Master-Mix: 540 Ul Of Protein + 15 Ul 10 Mm Mega8 In Water + 45 Ul 10 Mm Pki5-24 In Protein-Buffer. 70 % Master-Mix Mixed With 30 % 50 Mm Ligand In Dmso Before Setting Of Drops. 15-24 % Methanol/Water In Reservoir. |
2021-08-19 |
1.496 |
https://doi.org/10.1021/acs.jmedchem.2c00813 |
Cricetulus griseus |
0.16138 |
Transferase |
Crystal Solvent Content, Vs (%): 54.51 Matthews Coefficient, Vm (Angstroms**3/Da): 2.70 Crystallization Conditions: Protein At 8 Mg/Ml In 100 Mm Mes-Bis -Tris pH 6.9, 75 Mm Lithium Chloride, 1 Mm Dtt, 100 Mm Sodium- Edta. Master-Mix: 540 Ul Of Protein + 15 Ul 10 Mm Mega8 In Water + 45 Ul 10 Mm Pki5-24 In Protein-Buffer. 70 % Master-Mix Mixed With 30 % 50 Mm Ligand In Dmso Before Setting Of Drops. 15-24 % Methanol/Water In Reservoir., Vapor Diffusion, Sitting Drop, Temperature 277.15K |
NaN |
6.9 |
co-crystallized |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.194 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| 7QL |
7PIF |
7PIF_3 |
5-[3-[4-(aminomethyl)oxan-4-yl]phenyl]-2-azanyl-benzenecarbonitrile |
C19H21N3O |
c1cc(cc(c1)C2(CCOCC2)CN)c3ccc(c(c3)C#N)N |
307.39 |
NaN |
NaN |
1 |
|
|
N#Cc1cc(-c2cccc(C3(CN)CCOCC3)c2)ccc1N |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.965] |
[0.072] |
[0.29] |
[0.44] |
0 |
Protein kinase A catalytic subunit in complex with PKI5-24 and EN086 |
3 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; Protein At 8 Mg/Ml In 100 Mm Mes-Bis-Tris pH 6.9, 75 Mm Lithium Chloride, 1 Mm Dtt, 100 Mm Sodium-Edta. Master-Mix: 540 Ul Of Protein + 15 Ul 10 Mm Mega8 In Water + 45 Ul 10 Mm Pki5-24 In Protein-Buffer. 70 % Master-Mix Mixed With 30 % 50 Mm Ligand In Dmso Before Setting Of Drops. 15-24 % Methanol/Water In Reservoir. |
2021-08-19 |
1.395 |
https://doi.org/10.1021/acs.jmedchem.2c00813 |
Cricetulus griseus |
0.155226 |
Transferase |
Crystal Solvent Content, Vs (%): 54.30 Matthews Coefficient, Vm (Angstroms**3/Da): 2.69 Crystallization Conditions: Protein At 8 Mg/Ml In 100 Mm Mes-Bis -Tris pH 6.9, 75 Mm Lithium Chloride, 1 Mm Dtt, 100 Mm Sodium- Edta. Master-Mix: 540 Ul Of Protein + 15 Ul 10 Mm Mega8 In Water + 45 Ul 10 Mm Pki5-24 In Protein-Buffer. 70 % Master-Mix Mixed With 30 % 50 Mm Ligand In Dmso Before Setting Of Drops. 15-24 % Methanol/Water In Reservoir., Vapor Diffusion, Sitting Drop, Temperature 277.15K |
NaN |
6.9 |
co-crystallized |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.194 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| 7QR |
7PIG |
7PIG_3 |
6-azanyl-2-chloranyl-3-[(Z)-piperidin-3-ylidenemethyl]benzenecarbonitrile |
C13H14ClN3 |
c1cc(c(c(c1/C=C\2/CCCNC2)Cl)C#N)N |
247.723 |
NaN |
NaN |
1 |
|
|
N#Cc1c(N)ccc(/C=C2/CCCNC2)c1Cl |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.929] |
[0.08] |
[0.75] |
[0.66] |
0 |
Protein kinase A catalytic subunit in complex with PKI5-24 and EN088 |
2 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; Protein At 8 Mg/Ml In 100 Mm Mes-Bis-Tris pH 6.9, 75 Mm Lithium Chloride, 1 Mm Dtt, 100 Mm Sodium-Edta. Master-Mix: 540 Ul Of Protein + 15 Ul 10 Mm Mega8 In Water + 45 Ul 10 Mm Pki5-24 In Protein-Buffer. 70 % Master-Mix Mixed With 30 % 50 Mm Ligand In Dmso Before Setting Of Drops. 15-24 % Methanol/Water In Reservoir. |
2021-08-19 |
1.553 |
https://doi.org/10.1021/acs.jmedchem.2c00813 |
Cricetulus griseus |
0.154489 |
Transferase |
Crystal Solvent Content, Vs (%): 53.67 Matthews Coefficient, Vm (Angstroms**3/Da): 2.65 Crystallization Conditions: Protein At 8 Mg/Ml In 100 Mm Mes-Bis -Tris pH 6.9, 75 Mm Lithium Chloride, 1 Mm Dtt, 100 Mm Sodium- Edta. Master-Mix: 540 Ul Of Protein + 15 Ul 10 Mm Mega8 In Water + 45 Ul 10 Mm Pki5-24 In Protein-Buffer. 70 % Master-Mix Mixed With 30 % 50 Mm Ligand In Dmso Before Setting Of Drops. 15-24 % Methanol/Water In Reservoir., Vapor Diffusion, Sitting Drop, Temperature 277.15K |
NaN |
6.9 |
co-crystallized |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.194 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| 7QW |
7PIH |
7PIH_3 |
6-[3-[[(3~{R})-3-azanylpyrrolidin-1-yl]methyl]phenyl]-4~{H}-isoquinolin-1-one |
C20H21N3O |
c1cc(cc(c1)c2ccc3c(c2)ccnc3O)CN4CCC(C4)N |
319.4 |
NaN |
NaN |
1 |
|
|
NC1CCN(Cc2cccc(-c3ccc4c(O)nccc4c3)c2)C1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.966] |
[0.09] |
[0.32] |
[0.8] |
0 |
Protein kinase A catalytic subunit in complex with PKI5-24 and EN093 |
3 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; Protein At 8 Mg/Ml In 100 Mm Mes-Bis-Tris pH 6.9, 75 Mm Lithium Chloride, 1 Mm Dtt, 100 Mm Sodium-Edta. Master-Mix: 540 Ul Of Protein + 15 Ul 10 Mm Mega8 In Water + 45 Ul 10 Mm Pki5-24 In Protein-Buffer. 70 % Master-Mix Mixed With 30 % 50 Mm Ligand In Dmso Before Setting Of Drops. 15-24 % Methanol/Water In Reservoir |
2021-08-19 |
1.374 |
https://doi.org/10.1021/acs.jmedchem.2c00813 |
Cricetulus griseus |
0.156667 |
Transferase |
Crystal Solvent Content, Vs (%): 54.27 Matthews Coefficient, Vm (Angstroms**3/Da): 2.69 Crystallization Conditions: Protein At 8 Mg/Ml In 100 Mm Mes-Bis -Tris pH 6.9, 75 Mm Lithium Chloride, 1 Mm Dtt, 100 Mm Sodium- Edta. Master-Mix: 540 Ul Of Protein + 15 Ul 10 Mm Mega8 In Water + 45 Ul 10 Mm Pki5-24 In Protein-Buffer. 70 % Master-Mix Mixed With 30 % 50 Mm Ligand In Dmso Before Setting Of Drops. 15-24 % Methanol/Water In Reservoir, Vapor Diffusion, Sitting Drop, Temperature 277.15K |
NaN |
6.9 |
co-crystallized |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.194 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| 7W8 |
7PNS |
7PNS_4 |
2-azanyl-6-[5-[(dimethylamino)methyl]-2-fluoranyl-phenyl]-1H-indole-3-carbonitrile |
C18H17FN4 |
CN(C)Cc1ccc(c(c1)c2ccc3c(c2)[nH]c(c3C#N)N)F |
308.353 |
NaN |
NaN |
1 |
|
|
CN(C)Cc1ccc(F)c(-c2ccc3c(C#N)c(N)[nH]c3c2)c1 |
[NaN] |
[Y] |
[0.8696] |
[0.8696] |
[0.881] |
[0.148] |
[0.78] |
[0.73] |
0 |
Protein kinase A catalytic subunit in complex with PKI5-24 and EN081 |
2 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; Protein At 8 Mg/Ml In 100 Mm Mes-Bis-Tris pH 6.9, 75 Mm Lithium Chloride, 1 Mm Dtt, 100 Mm Sodium-Edta. Master-Mix: 540 Ul Of Protein + 15 Ul 10 Mm Mega8 In Water + 45 Ul 10 Mm Pki5-24 In Protein-Buffer. 70 % Master-Mix Mixed With 30 % 50 Mm Ligand In Dmso Before Setting Of Drops. 15-24 % Methanol/Water In Reservoir. |
2021-09-07 |
1.855 |
https://doi.org/10.1021/acs.jmedchem.2c00813 |
Cricetulus griseus |
0.20153 |
Transferase |
Crystal Solvent Content, Vs (%): 45.80 Matthews Coefficient, Vm (Angstroms**3/Da): 2.27 Crystallization Conditions: Protein At 8 Mg/Ml In 100 Mm Mes-Bis -Tris pH 6.9, 75 Mm Lithium Chloride, 1 Mm Dtt, 100 Mm Sodium- Edta. Master-Mix: 540 Ul Of Protein + 15 Ul 10 Mm Mega8 In Water + 45 Ul 10 Mm Pki5-24 In Protein-Buffer. 70 % Master-Mix Mixed With 30 % 50 Mm Ligand In Dmso Before Setting Of Drops. 15-24 % Methanol/Water In Reservoir., Vapor Diffusion, Sitting Drop, Temperature 277.15K |
7W8 A 402 |
6.9 |
co-crystallized |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.194 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| 8BQ |
4UJB |
4UJB_3 |
7-[(3S,4R)-4-(3-fluorophenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one |
C19H16FN3O2 |
c1cc(cc(c1)F)C(=O)[C@H]2CNC[C@@H]2c3ccc4c(c3)N=CNC4=O |
337.348 |
NaN |
NaN |
1 |
|
|
O=C(c1cccc(F)c1)[C@H]1CNC[C@@H]1c1ccc2c(=O)[nH]cnc2c1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.965] |
[0.095] |
[3.1] |
[2.47] |
0 |
Protein Kinase A in complex with an Inhibitor |
3 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; 10Mg/Ml Protein, 25Mm Bistris/Mes pH6.9, 50Mm Kcl, 1.5Mm Octanoyl-N-Methylglucamide, 1Mm Protein Kinase Inhibitor Peptide, Vapor Diffusion, Hanging Drop, Temperature 277K |
2015-04-09 |
1.949 |
https://doi.org/10.1002/CHEM.201503552 |
Homo sapiens |
0.19 |
Transferase |
Crystal Solvent Content, Vs (%): 52.03 Matthews Coefficient, Vm (Angstroms**3/Da): 2.56 Crystallization Conditions: 10Mg/Ml Protein, 25Mm Bistris/Mes pH6.9, 50Mm Kcl, 1.5Mm Octanoyl-N-Methylglucamide, 1Mm Protein Kinase Inhibitor Peptide, Vapor Diffusion, Hanging Drop, Temperature 277K |
NaN |
6.9 |
co-crystallized |
MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
351 |
0 |
NaN |
40.889 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
1.95 |
2016.0 |
compound 1b |
P17612 |
CAMP-DEPENDENT PROTEIN KINASE |
8.00 |
Ki=10nM |
Ki |
= |
10.000 |
nM |
10.0 |
nM |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| 8ET |
5N1F |
5N1F_3 |
~{N}-quinolin-5-ylpyridine-3-carboxamide |
C15H11N3O |
c1cc2c(cccn2)c(c1)NC(=O)c3cccnc3 |
249.267 |
['CHEMBL1343177'] |
NaN |
1 |
|
|
O=C(Nc1cccc2ncccc12)c1cccnc1 |
[NaN] |
[Y] |
[1.0] |
[0.85] |
[0.769] |
[0.227] |
[0.37] |
[0.45] |
0 |
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule N-quinolin-5-ylpyridine-3-carboxamide |
3 |
1 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol |
2017-02-06 |
1.120 |
NaN |
Cricetulus griseus |
0.1564 |
Transferase |
Crystal Solvent Content, Vs (%): 45.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.23 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.9 |
NaN |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.194 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
False |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| 8FZ |
5N1D |
5N1D_4 |
(5-pyridin-3-yloxyfuran-2-yl)methanamine |
C10H10N2O2 |
c1cc(cnc1)Oc2ccc(o2)CN |
190.199 |
NaN |
NaN |
1 |
|
|
NCc1ccc(Oc2cccnc2)o1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.952] |
[0.087] |
[1.24] |
[0.97] |
0 |
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule N-methyl-1-(5-pyridin-3-yloxyfuran-2-yl)methanamine |
3 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol |
2017-02-06 |
1.609 |
NaN |
Cricetulus griseus |
0.1857 |
Transferase |
Crystal Solvent Content, Vs (%): 57.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.88 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.9 |
NaN |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.114 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| 8G2 |
5N1H |
5N1H_3 |
(4-methoxycarbonylphenyl)methylazanium |
C9H12NO2 |
COC(=O)c1ccc(cc1)C[NH3+] |
166.197 |
NaN |
NaN |
1 |
|
|
COC(=O)c1ccc(CN)cc1 |
[A, B] |
[Y, Y] |
[1.0, 1.0] |
[0.27, 0.73] |
[0.895, 0.895] |
[0.168, 0.168] |
[0.27, 0.35] |
[0.27, 0.29] |
2 |
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule Methyl 4-(aminomethyl)benzoate |
3 |
1 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol |
2017-02-06 |
1.180 |
NaN |
Cricetulus griseus |
0.1582 |
Transferase |
Crystal Solvent Content, Vs (%): 44.50 Matthews Coefficient, Vm (Angstroms**3/Da): 2.21 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.9 |
NaN |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.194 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
False |
[No, No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| 8G5 |
5N1G |
5N1G_4 |
(4R)-4-(2-amino-1,3-thiazol-4-yl)-1-oxaspiro[4.5]decan-2-one |
C12H16N2O2S |
c1c(nc(s1)N)[C@H]2CC(=O)OC23CCCCC3 |
252.333 |
NaN |
NaN |
1 |
|
|
Nc1nc([C@H]2CC(=O)OC23CCCCC3)cs1 |
[NaN] |
[Y] |
[1.0] |
[0.85] |
[0.831] |
[0.14] |
[1.29] |
[1.49] |
0 |
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 4-(2-Amino-1,3-thiazol-4-yl)-1-oxaspiro[4.5]decan-2-one |
4 |
1 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol |
2017-02-06 |
1.140 |
NaN |
Cricetulus griseus |
0.1414 |
Transferase |
Crystal Solvent Content, Vs (%): 44.50 Matthews Coefficient, Vm (Angstroms**3/Da): 2.21 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.9 |
NaN |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.194 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
False |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[0.0] |
[1.0] |
[X] |
[False] |
True |
True |
True |
Allosteric |
| 8G8 |
5N1N |
5N1N_4 |
2-chloranyl-9-methyl-purine |
C6H5ClN4 |
Cn1cnc2c1nc(nc2)Cl |
168.584 |
NaN |
NaN |
1 |
|
|
Cn1cnc2cnc(Cl)nc21 |
[NaN] |
[Y] |
[1.0] |
[0.72] |
[0.793] |
[0.178] |
[1.16] |
[1.29] |
0 |
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 2-chloro-9-propan-2-ylpurine |
2 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol |
2017-02-06 |
1.405 |
NaN |
Cricetulus griseus |
0.1789 |
Transferase |
Crystal Solvent Content, Vs (%): 56.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.82 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.9 |
NaN |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.194 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[0.0] |
[1.0] |
[X] |
[False] |
True |
True |
True |
Allosteric |
| 8GB |
5N1O |
5N1O_4 |
1-[5-chloranyl-3-(chloromethyl)-2-oxidanyl-phenyl]ethanone |
C9H8Cl2O2 |
CC(=O)c1cc(cc(c1O)CCl)Cl |
219.065 |
NaN |
NaN |
1 |
|
|
CC(=O)c1cc(Cl)cc(CCl)c1O |
[NaN] |
[Y] |
[1.0] |
[0.75] |
[0.841] |
[0.165] |
[0.42] |
[0.4] |
0 |
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 2-chloro-4-(chloromethyl)-5-hydroxyphenyl)ethan-1-one |
2 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol |
2017-02-06 |
1.800 |
NaN |
Cricetulus griseus |
0.1911 |
Transferase |
Crystal Solvent Content, Vs (%): 57.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.85 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.9 |
NaN |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.194 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| 8JT |
5N37 |
5N37_4 |
1,3-benzodioxol-5-ylmethyl(cyclopentyl)azanium |
C13H18NO2 |
c1cc2c(cc1C[NH2+]C3CCCC3)OCO2 |
220.288 |
NaN |
NaN |
1 |
|
|
c1cc2c(cc1CNC1CCCC1)OCO2 |
[NaN, NaN] |
[Y, Y] |
[1.0, 0.375] |
[0.82, 0.375] |
[0.954, 0.484] |
[0.091, 0.219] |
[0.54, 0.75] |
[0.48, 0.64] |
0 |
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule N-(1,3-benzodioxol-5-ylmethyl)cyclopentanamine |
6 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol |
2017-02-08 |
1.589 |
NaN |
Cricetulus griseus |
0.1668 |
Transferase |
Crystal Solvent Content, Vs (%): 57.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.85 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K |
8JT A 403 |
6.9 |
NaN |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.194 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No, No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[2.0] |
[1.0] |
[1.0] |
[A, X] |
[True] |
True |
True |
True |
Orthosteric, Allosteric |
| 8JW |
5N33 |
5N33_3 |
3-azanyl-5-(trifluoromethyl)-1~{H}-pyridin-2-one |
C6H5F3N2O |
C1=C(C(=O)NC=C1C(F)(F)F)N |
178.112 |
NaN |
NaN |
1 |
|
|
Nc1cc(C(F)(F)F)c[nH]c1=O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.972] |
[0.061] |
[0.36] |
[1.49] |
0 |
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 3-amino-5-(trifluoromethyl)-1H-pyridin-2-one |
3 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol |
2017-02-08 |
1.434 |
https://doi.org/10.1002/anie.202011295 |
Cricetulus griseus |
0.1737 |
Transferase |
Crystal Solvent Content, Vs (%): 57.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.83 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.9 |
soaked |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.194 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| 8K2 |
5N3T |
5N3T_2 |
5-chloranylthiophene-2-sulfonamide |
C4H4ClNO2S2 |
c1cc(sc1S(=O)(=O)N)Cl |
197.663 |
['CHEMBL447118'] |
NaN |
1 |
|
|
NS(=O)(=O)c1ccc(Cl)s1 |
[NaN, NaN] |
[Y, Y] |
[1.0, 1.0] |
[0.74, 0.74] |
[0.844, 0.779] |
[0.166, 0.222] |
[0.66, 0.72] |
[3.02, 1.53] |
0 |
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 5-Chlorothiophene-2-sulfonamide |
5 |
1 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol |
2017-02-08 |
1.209 |
NaN |
Cricetulus griseus |
0.157 |
Transferase |
Crystal Solvent Content, Vs (%): 45.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.22 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.9 |
NaN |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.194 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
False |
[No, No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[2.0] |
[0.0] |
[2.0] |
[F, X] |
[True] |
True |
True |
True |
Allosteric, Allosteric |
| 8K5 |
5N32 |
5N32_3 |
[azanyl-[(4-chlorophenyl)methylsulfanyl]methylidene]azanium |
C8H10ClN2S |
c1cc(ccc1CSC(=[NH2+])N)Cl |
201.696 |
NaN |
NaN |
1 |
|
|
N=C(N)SCc1ccc(Cl)cc1 |
[NaN, NaN] |
[Y, Y] |
[1.0, 1.0] |
[1.0, 1.0] |
[0.861, 0.798] |
[0.225, 0.162] |
[0.57, 0.64] |
[0.71, 0.83] |
0 |
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 4-chlorobenzyl carbamimidothioate |
3 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol |
2017-02-08 |
1.833 |
NaN |
Cricetulus griseus |
0.2138 |
Transferase |
Crystal Solvent Content, Vs (%): 57.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.83 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.9 |
NaN |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.114 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No, No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[2.0] |
[1.0] |
[1.0] |
[A, X] |
[True] |
True |
True |
True |
Orthosteric, Allosteric |
| 8KB |
5N3G |
5N3G_2 |
(6~{R})-1,4-oxazepan-6-ol |
C5H11NO2 |
C1COC[C@@H](CN1)O |
117.146 |
NaN |
NaN |
1 |
|
|
O[C@@H]1CNCCOC1 |
[NaN, NaN] |
[N, N] |
[1.0, 1.0] |
[1.0, 1.0] |
[0.842, 0.694] |
[0.241, 0.152] |
[0.36, 0.34] |
[1.33, 0.96] |
0 |
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule (R)-1,4-oxazepan-6-ol |
4 |
1 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol |
2017-02-08 |
1.160 |
NaN |
Cricetulus griseus |
0.1567 |
Transferase |
Crystal Solvent Content, Vs (%): 45.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.22 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.9 |
NaN |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.194 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
False |
[No, No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[2.0] |
[1.0] |
[1.0] |
[A, X] |
[True] |
True |
True |
True |
Orthosteric, Allosteric |
| 8LZ |
5N39 |
5N39_3 |
(2~{S})-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium |
C12H16NO2 |
c1cc2c(cc1[C@@H]3CCC[NH2+]3)OCCO2 |
206.261 |
NaN |
NaN |
1 |
|
|
c1cc2c(cc1[C@@H]1CCCN1)OCCO2 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.851] |
[0.121] |
[0.47] |
[0.55] |
0 |
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 2-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)pyrrolidine |
5 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol |
2017-02-08 |
1.450 |
NaN |
Cricetulus griseus |
0.1688 |
Transferase |
Crystal Solvent Content, Vs (%): 56.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.83 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.9 |
NaN |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.194 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| 8M2 |
5N3C |
5N3C_3 |
[azanyl(thiophen-3-yl)methylidene]azanium |
C5H7N2S |
c1cscc1C(=[NH2+])N |
127.187 |
NaN |
NaN |
1 |
|
|
N=C(N)c1ccsc1 |
[NaN] |
[N] |
[1.0] |
[0.69] |
[0.725] |
[0.216] |
[0.93] |
[0.45] |
0 |
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule Thiophene-3-Carboximidamide |
2 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol |
2017-02-08 |
1.772 |
https://doi.org/10.1002/anie.202011295 |
Cricetulus griseus |
0.1958 |
Transferase |
Crystal Solvent Content, Vs (%): 57.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.84 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.9 |
soaked |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.194 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| 8NE |
5N3D |
5N3D_3 |
[azanyl-[4-(trifluoromethyl)phenyl]methylidene]azanium |
C8H8F3N2 |
c1cc(ccc1C(=[NH2+])N)C(F)(F)F |
189.158 |
NaN |
NaN |
1 |
|
|
N=C(N)c1ccc(C(F)(F)F)cc1 |
[NaN] |
[Y] |
[1.0] |
[0.88] |
[0.851] |
[0.168] |
[0.41] |
[0.38] |
0 |
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 4-(trifluoromethyl)benzenecarboximidamide |
2 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol |
2017-02-08 |
1.770 |
https://doi.org/10.1002/anie.202011295 |
Cricetulus griseus |
0.1931 |
Transferase |
Crystal Solvent Content, Vs (%): 56.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.82 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.9 |
soaked |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.194 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| 8PQ |
5N7U |
5N7U_4 |
4-bromanyl-3,5-dimethyl-1~{H}-pyrazole |
C5H7BrN2 |
Cc1c(c(n[nH]1)C)Br |
175.026 |
NaN |
NaN |
1 |
|
|
Cc1n[nH]c(C)c1Br |
[A, B] |
[Y, Y] |
[1.0, 1.0] |
[0.6, 0.4] |
[0.958, 0.958] |
[0.135, 0.135] |
[1.06, 0.97] |
[1.93, 0.95] |
2 |
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 4-Bromo-3,5-dimethyl-1H-pyrazole |
2 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol |
2017-02-21 |
1.371 |
NaN |
Cricetulus griseus |
0.1767 |
Transferase |
Crystal Solvent Content, Vs (%): 57.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.84 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.9 |
NaN |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.114 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No, No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| 9CY |
5VHB |
5VHB_3 |
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-(pyridin-4-yl)benzamide |
C21H20N2O2 |
c1ccc(cc1)C[C@@H](CO)NC(=O)c2ccc(cc2)c3ccncc3 |
332.396 |
NaN |
NaN |
1 |
|
|
O=C(N[C@H](CO)Cc1ccccc1)c1ccc(-c2ccncc2)cc1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.965] |
[0.064] |
[1.14] |
[0.8] |
0 |
Crystal structure of Protein Kinase A in complex with the PKI peptide and Aminobenzothiazole based inhibitor |
1 |
2 |
X-Ray Diffraction |
Vapor Diffusion; 15% Methanol |
2017-04-12 |
1.610 |
https://doi.org/10.1002/cbic.201700547 |
Bos taurus |
0.204 |
Transferase |
Crystal Solvent Content, Vs (%): 55.02 Matthews Coefficient, Vm (Angstroms**3/Da): 2.73 Crystallization Conditions: 15% Methanol, pH 6.6, Vapor Diffusion, Temperature 277K |
NaN |
6.6 |
NaN |
MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
351 |
0 |
PKACA |
40.918 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
T198(TPO), S140(SEP), S339(SEP) |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| 9D1 |
5VIB |
5VIB_3 |
3-({[6-(pyridin-4-yl)-1,3-benzothiazol-2-yl][2-(pyrrolidin-1-yl)ethyl]amino}methyl)phenol |
C25H26N4OS |
c1cc(cc(c1)O)CN(CCN2CCCC2)c3nc4ccc(cc4s3)c5ccncc5 |
430.565 |
NaN |
NaN |
1 |
|
|
Oc1cccc(CN(CCN2CCCC2)c2nc3ccc(-c4ccncc4)cc3s2)c1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.908] |
[0.143] |
[1.53] |
[1.41] |
0 |
Crystal structure of Protein Kinase A in complex with the PKI peptide and Aminobenzothiazole based inhibitors |
1 |
2 |
X-Ray Diffraction |
Vapor Diffusion; 15% Methanol |
2017-04-14 |
2.370 |
https://doi.org/10.1002/cbic.201700547 |
Bos taurus |
0.276 |
Transferase |
Crystal Solvent Content, Vs (%): 49.07 Matthews Coefficient, Vm (Angstroms**3/Da): 2.42 Crystallization Conditions: 15% Methanol, pH 6.6, Vapor Diffusion, Temperature 277K |
NaN |
6.6 |
NaN |
MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
351 |
0 |
PKACA |
40.758 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| 9K6 |
5M75 |
5M75_4 |
5-[[(2~{S})-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline |
C15H19N3O2S |
C[C@H]1CNCCCN1S(=O)(=O)c2cccc3c2ccnc3 |
305.395 |
NaN |
NaN |
1 |
|
|
C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cnccc12 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.986] |
[0.072] |
[0.31] |
[0.45] |
0 |
Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with a (S)-methyl substitued Fasudil-derivative |
2 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; Drop:\n10 Mg/Ml Pka (0.240 Mm)\n30 Mm Mbt (Mes/Bis-Tris Puffer pH 6.9)\n1 Mm Dtt\n0.1 Mm Edta\n75 Mm Licl\n0.03 Mm Mega 8\n0.07Mm Pki (Sigma: P7739)\n1.2 Mm Ligand Solved In Dmso (50 Mm Stock)\n\nReservoir: 18% Methanol\n\n0.003 Ml Drop Volume, 0.4 Ml Reservoir Volume |
2016-10-26 |
1.538 |
NaN |
Cricetulus griseus |
0.1739 |
Transferase |
Crystal Solvent Content, Vs (%): 53.78 Matthews Coefficient, Vm (Angstroms**3/Da): 2.18 Crystallization Conditions: Drop: 10 Mg/Ml Pka (0.240 Mm) 30 Mm Mbt (Mes/Bis-Tris Puffer pH 6.9) 1 Mm Dtt 0.1 Mm Edta 75 Mm Licl 0.03 Mm Mega 8 0.07Mm Pki (Sigma: P7739) 1.2 Mm Ligand Solved In Dmso (50 Mm Stock) Reservoir: 18% Methanol 0.003 Ml Drop Volume, 0.4 Ml Reservoir Volume, Vapor Diffusion, Hanging Drop, Temperature 277.15K |
NaN |
6.9 |
NaN |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.114 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| 9LQ |
5O5M |
5O5M_3 |
[2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid |
C21H24BN3O4S |
B(c1ccccc1CN2CCCN(CC2)S(=O)(=O)c3cccc4c3ccnc4)(O)O |
425.309 |
NaN |
NaN |
5 |
|
|
O=S(=O)(c1cccc2cnccc12)N1CCCN(Cc2ccccc2B(O)O)CC1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.937] |
[0.107] |
[0.41] |
[0.91] |
0 |
Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp120 and RKp117 |
2 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 5 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Rkp117, 15 % V/V Methanol/Water In Reservoir |
2017-06-02 |
1.583 |
https://doi.org/10.1021/acsomega.8b02364 |
Cricetulus griseus |
0.1824 |
Transferase |
Crystal Solvent Content, Vs (%): 50.96 Matthews Coefficient, Vm (Angstroms**3/Da): 2.51 Crystallization Conditions: 5 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Rkp117, 15 % V/V Methanol/Water In Reservoir, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277.15K |
NaN |
6.9 |
co-crystallized |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.194 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[True] |
False |
True |
True |
Orthosteric |
| 9LQ |
5OL3 |
5OL3_3 |
[2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid |
C21H24BN3O4S |
B(c1ccccc1CN2CCCN(CC2)S(=O)(=O)c3cccc4c3ccnc4)(O)O |
425.309 |
NaN |
NaN |
5 |
|
|
O=S(=O)(c1cccc2cnccc12)N1CCCN(Cc2ccccc2B(O)O)CC1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.96] |
[0.088] |
[0.33] |
[0.8] |
0 |
Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp013 and RKp117 |
3 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 100 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Rkp117, 17 % V/V Methanol/Water In Reservoir |
2017-07-26 |
1.580 |
https://doi.org/10.1021/acsomega.8b02364 |
Cricetulus griseus |
0.1986 |
Transferase |
Crystal Solvent Content, Vs (%): 51.84 Matthews Coefficient, Vm (Angstroms**3/Da): 2.55 Crystallization Conditions: 100 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Rkp117, 17 % V/V Methanol/Water In Reservoir, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277.15K |
NaN |
6.9 |
co-crystallized |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.194 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[True] |
False |
True |
True |
Orthosteric |
| 9LQ |
5OT3 |
5OT3_3 |
[2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid |
C21H24BN3O4S |
B(c1ccccc1CN2CCCN(CC2)S(=O)(=O)c3cccc4c3ccnc4)(O)O |
425.309 |
NaN |
NaN |
5 |
|
|
O=S(=O)(c1cccc2cnccc12)N1CCCN(Cc2ccccc2B(O)O)CC1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.906] |
[0.157] |
[0.51] |
[1.23] |
0 |
Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp191 and RKp117 |
4 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 100 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Rkp117, 20 % V/V Methanol/Water In Reservoir |
2017-08-19 |
2.040 |
https://doi.org/10.1021/acsomega.8b02364 |
Cricetulus griseus |
0.2275 |
Transferase |
Crystal Solvent Content, Vs (%): 49.07 Matthews Coefficient, Vm (Angstroms**3/Da): 2.41 Crystallization Conditions: 100 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Rkp117, 20 % V/V Methanol/Water In Reservoir, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277.15K |
RIP D 101 |
6.9 |
co-crystallized |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.194 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[True] |
False |
True |
True |
Orthosteric |
| 9LQ |
6I2B |
6I2B_3 |
[2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid |
C21H24BN3O4S |
B(c1ccccc1CN2CCCN(CC2)S(=O)(=O)c3cccc4c3ccnc4)(O)O |
425.309 |
NaN |
NaN |
5 |
|
|
O=S(=O)(c1cccc2cnccc12)N1CCCN(Cc2ccccc2B(O)O)CC1 |
[NaN, NaN] |
[Y, Y] |
[1.0, 0.9] |
[1.0, 0.693] |
[0.885, 0.891] |
[0.148, 0.164] |
[0.9, 0.4] |
[1.75, 1.23] |
0 |
Crystal Structure of the Protein-Kinase A catalytic subunit from Cricetulus Griseus in complex with compounds RKp153 and RKp117 |
3 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 100 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Rkp117, 15% V/V Methanol/Water In Reservoir |
2018-11-01 |
1.970 |
https://doi.org/10.1021/acsomega.8b02364 |
Cricetulus griseus |
0.2477 |
Transferase |
Crystal Solvent Content, Vs (%): 53.31 Matthews Coefficient, Vm (Angstroms**3/Da): 2.63 Crystallization Conditions: 100 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Rkp117, 15% V/V Methanol/Water In Reservoir, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277.15K |
9LQ A 402 RIP D 101 |
6.9 |
co-crystallized |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.194 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No, No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[2.0] |
[1.0] |
[1.0] |
[A, X] |
[True] |
False |
True |
True |
Orthosteric, Allosteric |
| 9LQ |
6I2D |
6I2D_3 |
[2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid |
C21H24BN3O4S |
B(c1ccccc1CN2CCCN(CC2)S(=O)(=O)c3cccc4c3ccnc4)(O)O |
425.309 |
NaN |
NaN |
5 |
|
|
O=S(=O)(c1cccc2cnccc12)N1CCCN(Cc2ccccc2B(O)O)CC1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.91] |
[0.132] |
[1.03] |
[2.61] |
0 |
Crystal Structure of the Protein-Kinase A catalytic subunit from Cricetulus Griseus in complex with compounds RKp182 and RKp117 |
1 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 100 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Rkp117, 19% V/V Methanol/Water In Reservoir |
2018-11-01 |
1.910 |
https://doi.org/10.1021/acsomega.8b02364 |
Cricetulus griseus |
0.2217 |
Transferase |
Crystal Solvent Content, Vs (%): 53.57 Matthews Coefficient, Vm (Angstroms**3/Da): 2.65 Crystallization Conditions: 100 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Rkp117, 19% V/V Methanol/Water In Reservoir, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277.15K |
NaN |
6.9 |
co-crystallized |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.194 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[True] |
False |
True |
True |
Orthosteric |
| 9NT |
5N1E |
5N1E_4 |
~{N}-(1,3-benzodioxol-5-yl)-2-piperidin-1-ium-1-yl-ethanamide |
C14H19N2O3 |
c1cc2c(cc1NC(=O)C[NH+]3CCCCC3)OCO2 |
263.312 |
NaN |
NaN |
1 |
|
|
O=C(CN1CCCCC1)Nc1ccc2c(c1)OCO2 |
[NaN] |
[Y] |
[0.7895] |
[0.7342] |
[0.875] |
[0.123] |
[0.86] |
[0.55] |
0 |
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule N-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylacetamide |
4 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol |
2017-02-06 |
1.529 |
NaN |
Cricetulus griseus |
0.1743 |
Transferase |
Crystal Solvent Content, Vs (%): 57.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.83 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K |
9NT A 402 |
6.9 |
NaN |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.114 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| A02 |
3AG9 |
3AG9_2 |
(10R,20R,23R)-10-(4-aminobutyl)-1-[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-20,23-bis(3-carbamimidamidopropyl)-1,8,11,18,21-pentaoxo-2,9,12,19,22-pentaazatetracosan-24-amide |
C40H70N18O9 |
[H]/N=C(\N)/NCCC[C@H](C(=O)N)NC(=O)[C@@H](CCCN/C(=N/[H])/N)NC(=O)CCCCCNC(=O)[C@@H](CCCCN)NC(=O)CCCCCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O |
947.099 |
['CHEMBL297394'] |
NaN |
1 |
|
|
[H]/N=C(\N)NCCC[C@@H](NC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)CCCCCNC(=O)[C@@H](CCCCN)NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.85] |
[0.208] |
[0.87] |
[0.93] |
0 |
Complex of PKA with the bisubstrate protein kinase inhibitor ARC-1012 |
1 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; Mes-Bis-Tris, Licl, Meoh, pH 6.5, Vapor Diffusion, Hanging Drop, Temperature 277K |
2010-03-26 |
2.000 |
https://doi.org/10.1016/j.jmb.2010.08.028 |
Bos taurus |
0.246 |
Transferase/Transferase Inhibitor |
Crystal Solvent Content, Vs (%): 47.06 Matthews Coefficient, Vm (Angstroms**3/Da): 2.32 Crystallization Conditions: Mes-Bis-Tris, Licl, Meoh, pH 6.5, Vapor Diffusion, Hanging Drop, Temperature 277K |
NaN |
6.5 |
co-crystallized |
MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
351 |
0 |
PKACA |
40.838 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
False |
[No] |
2.00 |
2010.0 |
ligand is compound ARC-1012; IC50=54nM |
P00517 |
CAMP-DEPENDENT PROTEIN KINASE |
8.05 |
Ki=9nM |
Ki |
= |
9.000 |
nM |
9.0 |
nM |
[B, A] |
[1.0, 0.0] |
[1.0, 0.0] |
[0.0, 0.0] |
[A, nan] |
[False, False] |
False |
True |
True |
Orthosteric; nan |
| A03 |
3AGL |
3AGL_2 |
(10R,20R,23R)-1-[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-20,23-bis(3-carbamimidamido\npropyl)-10-methyl-1,8,11,18,21-pentaoxo-2,9,12,19,22-pentaazatetracosan-24-amide |
C37H63N17O9 |
[H]/N=C(\N)/NCCC[C@H](C(=O)N)NC(=O)[C@@H](CCCN/C(=N/[H])/N)NC(=O)CCCCCNC(=O)[C@@H](C)NC(=O)CCCCCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O |
890.005 |
['CHEMBL505949'] |
NaN |
1 |
|
|
[H]/N=C(\N)NCCC[C@@H](NC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)CCCCCNC(=O)[C@@H](C)NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O |
[NaN, NaN] |
[Y, Y] |
[1.0, 1.0] |
[1.0, 1.0] |
[0.842, 0.926] |
[0.243, 0.14] |
[0.86, 0.9] |
[0.94, 0.99] |
0 |
Complex of PKA with the bisubstrate protein kinase inhibitor ARC-1039 |
2 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; 80 Mm Mes-Bistris, 75 Mm Licl, 1.5 Mm Octanoyl-N-Methylglucamide; Mixed 2:1 With And Equilibrated Against 40%(V/V) Mpd, pH 6.9, Vapor Diffusion, Hanging Drop, Temperature 277K |
2010-04-02 |
2.100 |
https://doi.org/10.1016/j.jmb.2010.08.028 |
Homo sapiens |
0.237 |
Transferase/Transferase Inhibitor |
Crystal Solvent Content, Vs (%): 51.06 Matthews Coefficient, Vm (Angstroms**3/Da): 2.51 Crystallization Conditions: 80 Mm Mes-Bistris, 75 Mm Licl, 1.5 Mm Octanoyl-N-Methylglucamide; Mixed 2:1 With And Equilibrated Against 40%(V/V) Mpd, pH 6.9, Vapor Diffusion, Hanging Drop, Temperature 277K |
NaN |
6.9 |
co-crystallized |
MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
351 |
0 |
PKACA |
40.889 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
False |
[No, No] |
2.10 |
2010.0 |
ligand is compound ARC-1039; IC50=97nM |
P17612 |
CAMP-DEPENDENT PROTEIN KINASE |
7.80 |
Ki=16nM |
Ki |
= |
16.000 |
nM |
16.0 |
nM |
[A, B] |
[1.0, 1.0] |
[1.0, 1.0] |
[0.0, 0.0] |
[A, A] |
[False, False] |
True |
True |
True |
Orthosteric; Orthosteric |
| ACP |
4IAC |
4IAC_4 |
PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER |
C11H18N5O12P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(CP(=O)(O)O)O)O)O)N |
505.208 |
['CHEMBL133463'] |
['DB03909'] |
1 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.975] |
[0.093] |
[1.64] |
[1.45] |
0 |
X-RAY structure of cAMP dependent protein kinase A in complex with HIGH MG2+ concentration, AMP-PCP AND pseudo-substrate peptide SP20 |
3 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 100 Mm Mes pH 6.5, 5 Mm Dtt, 15-20% Peg 4000, Vapor Diffusion, Sitting Drop, Temperature 277K |
2012-12-06 |
2.150 |
https://doi.org/10.1021/bi400066a |
Mus musculus |
0.2118 |
Transferase/Peptide |
Crystal Solvent Content, Vs (%): 51.43 Matthews Coefficient, Vm (Angstroms**3/Da): 2.53 Crystallization Conditions: 100 Mm Mes pH 6.5, 5 Mm Dtt, 15-20% Peg 4000, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.5 |
co-crystallized |
HHHHHHGNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
356 |
0 |
PKACA |
41.566 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| ADE |
6Y05 |
6Y05_3 |
ADENINE |
C5H5N5 |
c1[nH]c2c(n1)c(ncn2)N |
135.127 |
['CHEMBL226345'] |
['DB00173'] |
1 |
|
|
Nc1ncnc2[nH]cnc12 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.932] |
[0.091] |
[0.98] |
[1.03] |
0 |
Crystal structure of the cAMP-dependent protein kinase A cocrystallized with adenine and PKI (5-24) |
4 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; 100 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.2 Mega 8, 10Mm Adenine In Dmso, 0.5 Mm Pki (5-24) And 23 % Methanol (V/V)0.004 Ml Drop Volume, 0.5 Ml Reservoir Volume |
2020-02-06 |
1.700 |
NaN |
Cricetulus griseus |
0.2048 |
Transferase |
Crystal Solvent Content, Vs (%): 54.40 Matthews Coefficient, Vm (Angstroms**3/Da): 2.70 Crystallization Conditions: 100 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.2 Mega 8, 10Mm Adenine In Dmso, 0.5 Mm Pki (5-24) And 23 % Methanol (V/V)0.004 Ml Drop Volume, 0.5 Ml Reservoir Volume, pH 6.9, Vapor Diffusion, Hanging Drop, Temperature 277K |
NaN |
6.9 |
NaN |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.034 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| ADP |
2QUR |
2QUR_3 |
ADENOSINE-5'-DIPHOSPHATE |
C10H15N5O10P2 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N |
427.201 |
['CHEMBL14830'] |
['DB16833'] |
19 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.886] |
[0.167] |
[0.76] |
[1.2] |
0 |
Crystal Structure of F327A/K285P Mutant of cAMP-dependent Protein Kinase |
1 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; 8-12% Mpd, 100 Mm Tris-Hcl, Plus 10 Mm Dtt, pH 7.5, Vapor Diffusion, Hanging Drop, Temperature 277K |
2007-08-06 |
2.500 |
https://doi.org/10.1074/jbc.M805862200 |
Mus musculus |
0.265 |
Signaling Protein, Transferase |
Crystal Solvent Content, Vs (%): 53.70 Matthews Coefficient, Vm (Angstroms**3/Da): 2.66 Crystallization Conditions: 8-12% Mpd, 100 Mm Tris-Hcl, Plus 10 Mm Dtt, pH 7.5, Vapor Diffusion, Hanging Drop, Temperature 277K |
NaN |
7.5 |
co-crystallized |
GNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLPNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNADDYEEEEIRVSINEKCGKEFTEF |
350 |
4 |
PKACA |
40.549 |
cAMP-Dependent Protein Kinase, Alpha-Catalytic Subunit |
K285P/F327A |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| ADP |
4DH5 |
4DH5_4 |
ADENOSINE-5'-DIPHOSPHATE |
C10H15N5O10P2 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N |
427.201 |
['CHEMBL14830'] |
['DB16833'] |
19 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.962] |
[0.095] |
[1.37] |
[1.33] |
0 |
Room temperature X-ray structure of cAMP dependent Protein Kinase A catalytic subunit with high Mg2+, ADP, Phosphate, and IP20 |
4 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 50 Mm Mes (pH=6.5), 50 Mm Mg2Cl, 5 Mm Dtt And 12-15% Peg4000, Vapor Diffusion, Sitting Drop, Temperature 277K |
2012-01-27 |
2.200 |
https://doi.org/10.1107/S0907444912014886 |
Mus musculus |
0.222 |
Transferase/Transferase Inhibitor |
Crystal Solvent Content, Vs (%): 54.70 Matthews Coefficient, Vm (Angstroms**3/Da): 2.72 Crystallization Conditions: 50 Mm Mes (pH=6.5), 50 Mm Mg2Cl, 5 Mm Dtt And 12-15% Peg4000, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.5 |
co-crystallized |
GNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
350 |
0 |
PKACA |
40.737 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| ADP |
4IAD |
4IAD_4 |
ADENOSINE-5'-DIPHOSPHATE |
C10H15N5O10P2 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N |
427.201 |
['CHEMBL14830'] |
['DB16833'] |
19 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.959] |
[0.108] |
[1.25] |
[1.56] |
0 |
Low temperature X-ray Structure OF cAMP dependent protein kinase A in complex with high Mg2+ concentration, ADP and phosphorylated peptide pSP20 |
3 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 100 Mm Mes pH 6.5, 5 Mm Dtt, 15-20% Peg 4000, Vapor Diffusion, Sitting Drop, Temperature 277K |
2012-12-06 |
1.900 |
https://doi.org/10.1021/bi400066a |
Mus musculus |
0.2435 |
Transferase/Peptide |
Crystal Solvent Content, Vs (%): 51.93 Matthews Coefficient, Vm (Angstroms**3/Da): 2.56 Crystallization Conditions: 100 Mm Mes pH 6.5, 5 Mm Dtt, 15-20% Peg 4000, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.5 |
co-crystallized |
HHHHHHGNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
356 |
0 |
PKACA |
41.566 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| ADP |
4IAF |
4IAF_4 |
ADENOSINE-5'-DIPHOSPHATE |
C10H15N5O10P2 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N |
427.201 |
['CHEMBL14830'] |
['DB16833'] |
19 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.975] |
[0.106] |
[1.22] |
[1.3] |
0 |
Room temperature X-ray Structure OF cAMP dependent protein kinase A in complex with high Mg2+ concentration, ADP and phosphorylated peptide pSP20 |
3 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 100 Mm Mes pH 6.5, 5 Mm Dtt, 15-20% Peg 4000, Vapor Diffusion, Sitting Drop, Temperature 277K |
2012-12-06 |
2.200 |
https://doi.org/10.1021/bi400066a |
Mus musculus |
0.192 |
Transferase/Peptide |
Crystal Solvent Content, Vs (%): 54.24 Matthews Coefficient, Vm (Angstroms**3/Da): 2.69 Crystallization Conditions: 100 Mm Mes pH 6.5, 5 Mm Dtt, 15-20% Peg 4000, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.5 |
co-crystallized |
HHHHHHGNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
356 |
0 |
PKACA |
41.566 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| ADP |
4IAI |
4IAI_4 |
ADENOSINE-5'-DIPHOSPHATE |
C10H15N5O10P2 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N |
427.201 |
['CHEMBL14830'] |
['DB16833'] |
19 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.954] |
[0.105] |
[0.97] |
[1.61] |
0 |
X-ray Structure of cAMP dependent protein kinase A in complex with high Ca2+ concentration, ADP and phosphorylated peptide pSP20 |
5 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 100 Mm Mes pH 6.5, 5 Mm Dtt, 15-20% Peg 4000, Vapor Diffusion, Sitting Drop, Temperature 277K |
2012-12-06 |
1.550 |
https://doi.org/10.1021/bi400066a |
Mus musculus |
0.2092 |
Transferase/Peptide |
Crystal Solvent Content, Vs (%): 52.37 Matthews Coefficient, Vm (Angstroms**3/Da): 2.58 Crystallization Conditions: 100 Mm Mes pH 6.5, 5 Mm Dtt, 15-20% Peg 4000, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.5 |
co-crystallized |
HHHHHHGNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
356 |
0 |
PKACA |
41.566 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| ADP |
4IAK |
4IAK_4 |
ADENOSINE-5'-DIPHOSPHATE |
C10H15N5O10P2 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N |
427.201 |
['CHEMBL14830'] |
['DB16833'] |
19 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.963] |
[0.094] |
[1.08] |
[1.4] |
0 |
Low temperature X-ray structure of cAMP dependent protein kinase A in complex with high Sr2+ concentration, ADP and phosphorylated peptide pSP20 |
4 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 100 Mm Mes pH 6.5, 5 Mm Dtt, 15-20% Peg 4000, Vapor Diffusion, Sitting Drop, Temperature 277K |
2012-12-06 |
1.600 |
https://doi.org/10.1021/bi400066a |
Mus musculus |
0.2224 |
Transferase/Peptide |
Crystal Solvent Content, Vs (%): 50.33 Matthews Coefficient, Vm (Angstroms**3/Da): 2.48 Crystallization Conditions: 100 Mm Mes pH 6.5, 5 Mm Dtt, 15-20% Peg 4000, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.5 |
co-crystallized |
HHHHHHGNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
356 |
0 |
PKACA |
41.566 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| ADP |
4IAY |
4IAY_4 |
ADENOSINE-5'-DIPHOSPHATE |
C10H15N5O10P2 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N |
427.201 |
['CHEMBL14830'] |
['DB16833'] |
19 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.971] |
[0.119] |
[1.09] |
[1.59] |
0 |
Room temperature X-ray Structure of cAMP dependent protein kinase A in complex with high Sr2+ concentration, ADP and phosphorylated peptide pSP20 |
3 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 100 Mm Mes pH 6.5, 5 Mm Dtt, 15-20% Peg 4000, Vapor Diffusion, Sitting Drop, Temperature 277K |
2012-12-07 |
2.000 |
https://doi.org/10.1021/bi400066a |
Mus musculus |
0.227 |
Transferase/Peptide |
Crystal Solvent Content, Vs (%): 54.76 Matthews Coefficient, Vm (Angstroms**3/Da): 2.72 Crystallization Conditions: 100 Mm Mes pH 6.5, 5 Mm Dtt, 15-20% Peg 4000, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.5 |
co-crystallized |
HHHHHHGNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
356 |
0 |
PKACA |
41.566 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| ADP |
4IAZ |
4IAZ_4 |
ADENOSINE-5'-DIPHOSPHATE |
C10H15N5O10P2 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N |
427.201 |
['CHEMBL14830'] |
['DB16833'] |
19 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.934] |
[0.128] |
[1.1] |
[1.56] |
0 |
Structure of cAMP dependent protein kinase A in complex with high Ba2+ concentration, ADP and phosphorylated peptide pSP20 |
3 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 100 Mm Mes pH 6.5, 5 Mm Dtt, 15-20% Peg 4000, Vapor Diffusion, Sitting Drop, Temperature 277K |
2012-12-07 |
1.850 |
https://doi.org/10.1021/bi400066a |
Mus musculus |
0.2485 |
Transferase/Peptide |
Crystal Solvent Content, Vs (%): 52.93 Matthews Coefficient, Vm (Angstroms**3/Da): 2.61 Crystallization Conditions: 100 Mm Mes pH 6.5, 5 Mm Dtt, 15-20% Peg 4000, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.5 |
co-crystallized |
HHHHHHGNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
356 |
0 |
PKACA |
41.566 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| ADP |
4IB0 |
4IB0_4 |
ADENOSINE-5'-DIPHOSPHATE |
C10H15N5O10P2 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N |
427.201 |
['CHEMBL14830'] |
['DB16833'] |
19 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.946] |
[0.097] |
[1.2] |
[1.49] |
0 |
X-ray Structure of cAMP dependent protein kinase A in complex with high Na+ concentration, ADP and phosphorylated peptide pSP20 |
3 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 100 Mm Mes pH 6.5, 5 Mm Dtt, 15-20% Peg 4000, Vapor Diffusion, Sitting Drop, Temperature 277K |
2012-12-07 |
1.870 |
https://doi.org/10.1021/bi5000965 |
Mus musculus |
0.2867 |
Transferase/Peptide |
Crystal Solvent Content, Vs (%): 51.49 Matthews Coefficient, Vm (Angstroms**3/Da): 2.54 Crystallization Conditions: 100 Mm Mes pH 6.5, 5 Mm Dtt, 15-20% Peg 4000, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.5 |
co-crystallized |
HHHHHHGNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
356 |
0 |
PKACA |
41.566 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| ADP |
4IB1 |
4IB1_4 |
ADENOSINE-5'-DIPHOSPHATE |
C10H15N5O10P2 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N |
427.201 |
['CHEMBL14830'] |
['DB16833'] |
19 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.932] |
[0.118] |
[1.19] |
[1.42] |
0 |
Structure of cAMP dependent protein kinase A in complex with high K+ concentration, ADP and phosphorylated peptide pSP20 |
3 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 100 Mm Mes pH 6.5, 5 Mm Dtt, 15-20% Peg 4000, Vapor Diffusion, Sitting Drop, Temperature 277K |
2012-12-07 |
1.630 |
https://doi.org/10.1021/bi5000965 |
Mus musculus |
0.2231 |
Transferase/Peptide |
Crystal Solvent Content, Vs (%): 52.60 Matthews Coefficient, Vm (Angstroms**3/Da): 2.59 Crystallization Conditions: 100 Mm Mes pH 6.5, 5 Mm Dtt, 15-20% Peg 4000, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.5 |
co-crystallized |
HHHHHHGNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
356 |
0 |
PKACA |
41.566 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| ADP |
4IB3 |
4IB3_3 |
ADENOSINE-5'-DIPHOSPHATE |
C10H15N5O10P2 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N |
427.201 |
['CHEMBL14830'] |
['DB16833'] |
19 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.822] |
[0.18] |
[1.14] |
[1.37] |
0 |
Structure of cAMP dependent protein kinase A in complex with ADP, phosphorylated peptide pSP20, and no metal |
1 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 100 Mm Mes pH 6.5, 5 Mm Dtt, 0.3M Edta, 15-20% Peg 4000, Vapor Diffusion, Sitting Drop, Temperature 277K |
2012-12-07 |
2.200 |
https://doi.org/10.1021/bi5000965 |
Mus musculus |
0.2279 |
Transferase/Peptide |
Crystal Solvent Content, Vs (%): 51.97 Matthews Coefficient, Vm (Angstroms**3/Da): 2.56 Crystallization Conditions: 100 Mm Mes pH 6.5, 5 Mm Dtt, 0.3M Edta, 15-20% Peg 4000, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.5 |
co-crystallized |
HHHHHHGNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
356 |
0 |
PKACA |
41.566 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| ADP |
4NTT |
4NTT_2 |
ADENOSINE-5'-DIPHOSPHATE |
C10H15N5O10P2 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N |
427.201 |
['CHEMBL14830'] |
['DB16833'] |
19 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN, NaN] |
[Y, Y] |
[1.0, 1.0] |
[1.0, 1.0] |
[0.908, 0.882] |
[0.332, 0.263] |
[1.01, 1.01] |
[1.43, 1.27] |
0 |
Structure of the catalytic subunit of cAMP-dependent protein kinase bound to ADP and one magnesium ion |
4 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; 8% Mpd, 0.1 M Bicine, 150 Mm Ammonium Acetate, 10 Mm Dtt, 9% Methanol Added To The Well, pH 8.0, Vapor Diffusion, Hanging Drop, Temperature 277.15K |
2013-12-02 |
3.500 |
https://doi.org/10.1021/bi500684c |
Mus musculus |
0.28371 |
Transferase |
Crystal Solvent Content, Vs (%): 54.51 Matthews Coefficient, Vm (Angstroms**3/Da): 2.70 Crystallization Conditions: 8% Mpd, 0.1 M Bicine, 150 Mm Ammonium Acetate, 10 Mm Dtt, 9% Methanol Added To The Well, pH 8.0, Vapor Diffusion, Hanging Drop, Temperature 277.15K |
NaN |
8.0 |
soaked |
GNAAAACKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
350 |
1 |
PKACA |
40.631 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
K7C |
2.7.11.11 |
False |
[No, No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A, B] |
[1.0, 1.0] |
[1.0, 1.0] |
[0.0, 0.0] |
[A, A] |
[False, False] |
True |
True |
True |
Orthosteric; Orthosteric |
| ADP |
4O21 |
4O21_3 |
ADENOSINE-5'-DIPHOSPHATE |
C10H15N5O10P2 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N |
427.201 |
['CHEMBL14830'] |
['DB16833'] |
19 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.792] |
[0.245] |
[1.04] |
[1.21] |
0 |
Product complex of metal-free PKAc, ATP-gamma-S and SP20. |
1 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 100 Mm Mes pH 6.5, 5 Mm Dtt, 15-20% Peg 4000., Vapor Diffusion, Sitting Drop, Temperature 277K |
2013-12-16 |
1.950 |
https://doi.org/10.1021/bi5000965 |
Mus musculus |
0.215 |
Hydrolase/Hydrolase Inhibitor |
Crystal Solvent Content, Vs (%): 52.61 Matthews Coefficient, Vm (Angstroms**3/Da): 2.60 Crystallization Conditions: 100 Mm Mes pH 6.5, 5 Mm Dtt, 15-20% Peg 4000., Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.5 |
co-crystallized |
HHHHHHVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
342 |
0 |
PKACA |
40.235 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| ADP |
4XW6 |
4XW6_4 |
ADENOSINE-5'-DIPHOSPHATE |
C10H15N5O10P2 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N |
427.201 |
['CHEMBL14830'] |
['DB16833'] |
19 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.941] |
[0.101] |
[1.34] |
[1.32] |
0 |
X-ray structure of PKAc with ADP, free phosphate ion, CP20, magnesium ions |
4 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 100 Mm Mes pH 6.5, 5 Mm Dtt, 15-20% Peg 4000 |
2015-01-28 |
1.900 |
https://doi.org/10.1074/jbc.M115.643213 |
Mus musculus |
0.2646 |
Transferase |
Crystal Solvent Content, Vs (%): 53.79 Matthews Coefficient, Vm (Angstroms**3/Da): 2.34 Crystallization Conditions: 100 Mm Mes pH 6.5, 5 Mm Dtt, 15-20% Peg 4000, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.5 |
co-crystallized |
HHHHHHGNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
356 |
0 |
PKACA |
41.566 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| ADP |
6E21 |
6E21_4 |
ADENOSINE-5'-DIPHOSPHATE |
C10H15N5O10P2 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N |
427.201 |
['CHEMBL14830'] |
['DB16833'] |
19 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[0.9286] |
[1.0] |
[NaN] |
[NaN] |
[1.11] |
[1.44] |
0 |
Joint X-ray/neutron structure of PKAc with products Sr2-ADP and phosphorylated peptide SP20 |
3 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 100 Mm Mes, pH 6.5, 5 Mm Dtt, Peg4000 |
2018-07-10 |
2.000 |
https://doi.org/10.1126/sciadv.aav0482 |
Mus musculus |
0.217 |
Transferase |
Crystal Solvent Content, Vs (%): 54.63 Matthews Coefficient, Vm (Angstroms**3/Da): 2.71 Crystallization Conditions: 100 Mm Mes, pH 6.5, 5 Mm Dtt, Peg4000, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.5 |
co-crystallized |
HHHHHHGNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
356 |
0 |
PKACA |
41.566 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| ADP |
6EM6 |
6EM6_3 |
ADENOSINE-5'-DIPHOSPHATE |
C10H15N5O10P2 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N |
427.201 |
['CHEMBL14830'] |
['DB16833'] |
19 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.97] |
[0.061] |
[0.81] |
[1.22] |
0 |
Crystal structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp032 and ADP |
4 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 100 Mm Mes-Bis-Tris, 55 Mm Lithium Chloride, 10 Mm Magnesium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 2 Mm Adp, 16% V/V Methanol/Water In Reservoir |
2017-10-01 |
1.640 |
https://doi.org/10.1021/acsomega.8b02364 |
Cricetulus griseus |
0.1909 |
Transferase |
Crystal Solvent Content, Vs (%): 52.45 Matthews Coefficient, Vm (Angstroms**3/Da): 2.59 Crystallization Conditions: 100 Mm Mes-Bis-Tris, 55 Mm Lithium Chloride, 10 Mm Magnesium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 2 Mm Adp, 16% V/V Methanol/Water In Reservoir, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277.15K |
NaN |
6.9 |
co-crystallized |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.194 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| ADP |
6EM7 |
6EM7_4 |
ADENOSINE-5'-DIPHOSPHATE |
C10H15N5O10P2 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N |
427.201 |
['CHEMBL14830'] |
['DB16833'] |
19 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[0.8519] |
[0.8519] |
[0.93] |
[0.082] |
[0.89] |
[1.18] |
0 |
Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp120 and ADP |
4 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 100 Mm Mes-Bis-Tris, 55 Mm Lithium Chloride, 10 Mm Magnesium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Adp, 20% V/V Methanol/Water In Reservoir |
2017-10-01 |
1.238 |
https://doi.org/10.1021/acsomega.8b02364 |
Cricetulus griseus |
0.1565 |
Transferase |
Crystal Solvent Content, Vs (%): 56.60 Matthews Coefficient, Vm (Angstroms**3/Da): 2.83 Crystallization Conditions: 100 Mm Mes-Bis-Tris, 55 Mm Lithium Chloride, 10 Mm Magnesium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Adp, 20% V/V Methanol/Water In Reservoir, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277.15K |
ADP A 403 RIP D 101 |
6.9 |
co-crystallized |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.114 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| ADP |
7UJX |
7UJX_3 |
ADENOSINE-5'-DIPHOSPHATE |
C10H15N5O10P2 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N |
427.201 |
['CHEMBL14830'] |
['DB16833'] |
19 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.989] |
[0.097] |
[1.0] |
[1.4] |
0 |
Structure of cAMP-dependent protein kinase using a MD-MX procedure, produced using 2.4 Angstrom data |
5 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; 20% Peg 4000, 0.05 M Mes pH 5.2, 0.05 M Mgcl2, And 0.005 M Dtt |
2022-03-31 |
2.400 |
https://doi.org/10.1107/S2059798322011871 |
Mus musculus |
0.1765 |
Transferase/Inhibitor |
Crystal Solvent Content, Vs (%): 54.75 Matthews Coefficient, Vm (Angstroms**3/Da): 2.72 Crystallization Conditions: 20% Peg 4000, 0.05 M Mes pH 5.2, 0.05 M Mgcl2, And 0.005 M Dtt, pH 6.5, Vapor Diffusion, Hanging Drop, Temperature 293K |
NaN |
5.2 |
co-crystallized |
GNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
350 |
0 |
PKACA |
40.737 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[E] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| ADP |
7V0G |
7V0G_3 |
ADENOSINE-5'-DIPHOSPHATE |
C10H15N5O10P2 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N |
427.201 |
['CHEMBL14830'] |
['DB16833'] |
19 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.991] |
[0.087] |
[0.87] |
[1.31] |
0 |
Structure of cAMP-dependent protein kinase using a MD-MX procedure, produced using 1.63 Angstrom data |
5 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; 20% Peg 4000, 0.05 M Mes pH 5.2, 0.05 M Mgcl2, And 0.005 M Dtt |
2022-05-10 |
1.630 |
https://doi.org/10.1107/S2059798322011871 |
Mus musculus |
0.1625 |
Transferase |
Crystal Solvent Content, Vs (%): 54.75 Matthews Coefficient, Vm (Angstroms**3/Da): 2.72 Crystallization Conditions: 20% Peg 4000, 0.05 M Mes pH 5.2, 0.05 M Mgcl2, And 0.005 M Dtt, pH 6.5, Vapor Diffusion, Hanging Drop, Temperature 293K |
NaN |
5.2 |
co-crystallized |
GNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
350 |
0 |
PKACA |
40.737 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[E] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| AMP |
6EH2 |
6EH2_3 |
ADENOSINE MONOPHOSPHATE |
C10H14N5O7P |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N |
347.221 |
['CHEMBL752'] |
['DB00131'] |
2 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[0.83] |
[0.883] |
[0.155] |
[0.8] |
[1.27] |
0 |
Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp032 and AMP |
2 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 100 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 2 Mm Amp, 19% V/V Methanol/Water In Reservoir |
2017-09-12 |
1.760 |
https://doi.org/10.1021/acsomega.8b02364 |
Cricetulus griseus |
0.2103 |
Transferase |
Crystal Solvent Content, Vs (%): 58.27 Matthews Coefficient, Vm (Angstroms**3/Da): 2.95 Crystallization Conditions: 100 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 2 Mm Amp, 19% V/V Methanol/Water In Reservoir, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277.15K |
NaN |
6.9 |
co-crystallized |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.194 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| AMP |
6ESA |
6ESA_3 |
ADENOSINE MONOPHOSPHATE |
C10H14N5O7P |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N |
347.221 |
['CHEMBL752'] |
['DB00131'] |
2 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[0.8261] |
[0.8261] |
[0.98] |
[0.063] |
[0.9] |
[0.94] |
0 |
Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp120 and AMP |
4 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 100 Mm Mes-Bis-Tris, 55 Mm Lithium Chloride, 10 Mm Magnesium Chloride 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Amp, 20% V/V Methanol/Water In Reservoir |
2017-10-19 |
1.307 |
https://doi.org/10.1021/acsomega.8b02364 |
Cricetulus griseus |
0.1466 |
Transferase |
Crystal Solvent Content, Vs (%): 55.51 Matthews Coefficient, Vm (Angstroms**3/Da): 2.76 Crystallization Conditions: 100 Mm Mes-Bis-Tris, 55 Mm Lithium Chloride, 10 Mm Magnesium Chloride 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Amp, 20% V/V Methanol/Water In Reservoir, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277.15K |
AMP A 401 RIP E 101 |
6.9 |
co-crystallized |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.194 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| ANP |
1CDK |
1CDK_4 |
PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER |
C10H17N6O12P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N |
506.196 |
['CHEMBL1230989'] |
NaN |
13 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN, NaN] |
[Y, Y] |
[1.0, 1.0] |
[1.0, 1.0] |
[NaN, NaN] |
[NaN, NaN] |
[1.71, 1.56] |
[1.53, 1.59] |
0 |
CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT (E.C.2.7.1.37) (PROTEIN KINASE A) COMPLEXED WITH PROTEIN KINASE INHIBITOR PEPTIDE FRAGMENT 5-24 (PKI(5-24) ISOELECTRIC VARIANT CA) AND MN2+ ADENYLYL IMIDODIPHOSPHATE (MNAMP-PNP) AT PH 5.6 AND 7C AND 4C |
8 |
4 |
X-Ray Diffraction |
NaN; pH 5.6, Temperature 280K |
1994-07-04 |
2.000 |
NaN |
Sus scrofa |
NaN |
Transferase/Transferase Inhibitor |
Crystal Solvent Content, Vs (%): 55.90 Matthews Coefficient, Vm (Angstroms**3/Da): 2.79 Crystallization Conditions: pH 5.6, Temperature 280K |
MYR A 403 MYR B 403 |
5.6 |
co-crystallized |
GNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHFAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEYSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKDGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
350 |
0 |
NaN |
40.625 |
cAMP-Dependent Protein Kinase |
NaN |
2.7.11.11 |
True |
[No, No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A, B] |
[1.0, 1.0] |
[1.0, 1.0] |
[0.0, 0.0] |
[A, A] |
[False, False] |
True |
True |
True |
Orthosteric; Orthosteric |
| ANP |
4DFX |
4DFX_4 |
PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER |
C10H17N6O12P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N |
506.196 |
['CHEMBL1230989'] |
NaN |
13 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.986] |
[0.046] |
[1.35] |
[1.35] |
0 |
Crystal structure of myristoylated K7C catalytic subunit of cAMP-dependent protein kinase in complex with SP20 and AMP-PNP |
7 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; Mother Liquor: 12% Mpd, 100 Mm Bis-Tris, Protein Solution: 50 Mm Bicine, 150 Mm Ammonium Acetate, 10 Mm Dtt, 8-10 Mg/Ml \n9% Meoh Added To The Well Immediately Before Sealing. \n8 Ul Drop Size With 1:1 Protein:Mother Liquor, Vapor Diffusion, Hanging Drop, Temperature 277.15K, pH 8.0 |
2012-01-24 |
1.350 |
https://doi.org/10.1016/j.jmb.2012.05.021 |
Mus musculus |
0.17893 |
Transferase/Transferase Inhibitor |
Crystal Solvent Content, Vs (%): 53.02 Matthews Coefficient, Vm (Angstroms**3/Da): 2.62 Crystallization Conditions: Mother Liquor: 12% Mpd, 100 Mm Bis- Tris, Protein Solution: 50 Mm Bicine, 150 Mm Ammonium Acetate, 10 Mm Dtt, 8-10 Mg/Ml 9% Meoh Added To The Well Immediately Before Sealing. 8 Ul Drop Size With 1:1 Protein:Mother Liquor, Vapor Diffusion, Hanging Drop, Temperature 277.15K, pH 8.0 |
NaN |
8.0 |
co-crystallized |
GNAAAACKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
350 |
1 |
PKACA |
40.711 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
K7C |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[E] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| ANP |
4DG0 |
4DG0_4 |
PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER |
C10H17N6O12P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N |
506.196 |
['CHEMBL1230989'] |
NaN |
13 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.967] |
[0.088] |
[1.46] |
[1.45] |
0 |
Crystal structure of myristoylated WT catalytic subunit of cAMP-dependent protein kinase in complex with SP20 and AMP-PNP |
4 |
2 |
X-Ray Diffraction |
NaN; Mother Liquor: 10% Mpd \nProtein Solution: 50 Mm Bicine, 150 Mm Ammonium Acetate, 8-10 Mg/Ml \n9% Meoh Added To The Well Immediately Before Sealing. \n8 Ul Drop Size With 1:1 Protein:Mother Liquor, Vapor Diffusion, Hanging Drop, Temperature 277.15K, pH 8.0 |
2012-01-24 |
2.000 |
https://doi.org/10.1016/j.jmb.2012.05.021 |
Mus musculus |
0.228 |
Transferase/Transferase Inhibitor |
Crystal Solvent Content, Vs (%): 53.11 Matthews Coefficient, Vm (Angstroms**3/Da): 2.62 Crystallization Conditions: Mother Liquor: 10% Mpd Protein Solution: 50 Mm Bicine, 150 Mm Ammonium Acetate, 8-10 Mg/Ml 9% Meoh Added To The Well Immediately Before Sealing. 8 Ul Drop Size With 1:1 Protein:Mother Liquor, Vapor Diffusion, Hanging Drop, Temperature 277.15K, pH 8.0 |
MYR E 401 |
8.0 |
co-crystallized |
GNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
350 |
0 |
PKACA |
40.737 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[E] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| ANP |
4DG3 |
4DG3_3 |
PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER |
C10H17N6O12P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N |
506.196 |
['CHEMBL1230989'] |
NaN |
13 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.989] |
[0.097] |
[1.58] |
[1.45] |
0 |
Crystal structure of R336A mutant of cAMP-dependent protein kinase with unphosphorylated turn motif. |
3 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; 8-14% Mpd, 100 Mm Tris, 10 Mm Dtt. 11-13% Methanol Added To Well Before Sealing, pH 8.0, Vapor Diffusion, Hanging Drop, Temperature 277.15K |
2012-01-24 |
1.800 |
NaN |
Mus musculus |
0.21734 |
Transferase/Transferase Inhibitor |
Crystal Solvent Content, Vs (%): 50.16 Matthews Coefficient, Vm (Angstroms**3/Da): 2.47 Crystallization Conditions: 8-14% Mpd, 100 Mm Tris, 10 Mm Dtt. 11- 13% Methanol Added To Well Before Sealing, pH 8.0, Vapor Diffusion, Hanging Drop, Temperature 277.15K |
NaN |
8.0 |
NaN |
MGSSHHHHHHSSGLVPRGSHMGNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIAVSINEKCGKEFTEF |
371 |
1 |
PKACA |
42.874 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
R336A |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| ANP |
4DH7 |
4DH7_4 |
PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER |
C10H17N6O12P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N |
506.196 |
['CHEMBL1230989'] |
NaN |
13 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.968] |
[0.093] |
[2.19] |
[1.45] |
0 |
Low temperature X-ray structure of cAMP dependent Protein Kinase A catalytic subunit with high Mg2+, AMP-PNP and IP20' |
3 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 50 Mm Mes (pH=6.5), 50 Mm Mg2Cl, 5 Mm Dtt And 12-15% Peg4000, Vapor Diffusion, Sitting Drop, Temperature 277K |
2012-01-27 |
1.800 |
https://doi.org/10.1107/S0907444912014886 |
Mus musculus |
0.194 |
Transferase/Transferase Inhibitor |
Crystal Solvent Content, Vs (%): 52.94 Matthews Coefficient, Vm (Angstroms**3/Da): 2.61 Crystallization Conditions: 50 Mm Mes (pH=6.5), 50 Mm Mg2Cl, 5 Mm Dtt And 12-15% Peg4000, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.5 |
co-crystallized |
GNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
350 |
0 |
PKACA |
40.737 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| ANP |
4DH8 |
4DH8_4 |
PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER |
C10H17N6O12P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N |
506.196 |
['CHEMBL1230989'] |
NaN |
13 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.978] |
[0.088] |
[2.19] |
[1.44] |
0 |
Room temperature X-ray structure of cAMP dependent Protein Kinase A catalytic subunit with high Mg2+, AMP-PNP and IP20 |
3 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 50 Mm Mes (pH=6.5), 50 Mm Mg2Cl, 5 Mm Dtt And 12-15% Peg4000, Vapor Diffusion, Sitting Drop, Temperature 277K |
2012-01-27 |
2.300 |
https://doi.org/10.1107/S0907444912014886 |
Mus musculus |
0.188 |
Transferase/Transferase Inhibitor |
Crystal Solvent Content, Vs (%): 55.03 Matthews Coefficient, Vm (Angstroms**3/Da): 2.74 Crystallization Conditions: 50 Mm Mes (pH=6.5), 50 Mm Mg2Cl, 5 Mm Dtt And 12-15% Peg4000, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.5 |
co-crystallized |
GNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
350 |
0 |
PKACA |
40.737 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| ANP |
4HPT |
4HPT_3 |
PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER |
C10H17N6O12P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N |
506.196 |
['CHEMBL1230989'] |
NaN |
13 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[0.871] |
[0.871] |
[0.979] |
[0.088] |
[1.39] |
[1.48] |
0 |
Crystal structure of the catalytic subunit of cAMP-dependent protein kinase displaying complete phosphoryl transfer of AMP-PNP onto a substrate peptide |
3 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; Protein Buffer: 50 Mm Bicine, 150 Mm Ammonium Acetate, 10 Mm Dtt, ~7-10 Mg/Ml Protein \n \nWell Solution: 1 Ml Of 2% Mpd, 80 Ul Methanol Added To The Well Immediately Before Sealing \n \n8 Ul Drops Of 1:1 Protein:Well Were Used., Vapor Diffusion, Hanging Drop, Temperature 277.15K, pH 8.0 |
2012-10-24 |
2.150 |
https://doi.org/10.1021/ja312237q |
Mus musculus |
0.22797 |
Transferase/Transferase Inhibitor |
Crystal Solvent Content, Vs (%): 53.37 Matthews Coefficient, Vm (Angstroms**3/Da): 2.64 Crystallization Conditions: Protein Buffer: 50 Mm Bicine, 150 Mm Ammonium Acetate, 10 Mm Dtt, ~7-10 Mg/Ml Protein Well Solution: 1 Ml Of 2% Mpd, 80 Ul Methanol Added To The Well Immediately Before Sealing 8 Ul Drops Of 1:1 Protein:Well Were Used., Vapor Diffusion, Hanging Drop, Temperature 277.15K, pH 8.0 |
NaN |
8.0 |
co-crystallized |
GNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
350 |
0 |
PKACA |
40.657 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[E] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| ANP |
4HPU |
4HPU_4 |
PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER |
C10H17N6O12P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N |
506.196 |
['CHEMBL1230989'] |
NaN |
13 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O |
[A, B] |
[Y, Y] |
[0.871, 1.0] |
[0.3919, 0.55] |
[0.982, 0.98] |
[0.069, 0.069] |
[1.18, 1.38] |
[1.38, 1.48] |
2 |
Crystal structure of the catalytic subunit of cAMP-dependent protein kinase displaying partial phosphoryl transfer of AMP-PNP onto a substrate peptide |
5 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; 50 Mm Bicine, 150 Mm Ammonium Acetate, 10 Mm Dtt, ~7-10 Mg/Ml Protein \n \nWell Solution: 2% Mpd In A 1 Ml Well. 80 Ul Of Methanol Was Added To The Well Immediately Before Sealing. \n \nDrop Was 8 Ul Of 1:1 Protein:Well, Vapor Diffusion, Hanging Drop, Temperature 277.15K, pH 8.0 |
2012-10-24 |
1.550 |
https://doi.org/10.1021/ja312237q |
Mus musculus |
0.19448 |
Transferase/Transferase Inhibitor |
Crystal Solvent Content, Vs (%): 53.16 Matthews Coefficient, Vm (Angstroms**3/Da): 2.63 Crystallization Conditions: 50 Mm Bicine, 150 Mm Ammonium Acetate, 10 Mm Dtt, ~7-10 Mg/Ml Protein Well Solution: 2% Mpd In A 1 Ml Well. 80 Ul Of Methanol Was Added To The Well Immediately Before Sealing. Drop Was 8 Ul Of 1:1 Protein:Well, Vapor Diffusion, Hanging Drop, Temperature 277.15K, pH 8.0 |
MYR E 401 |
8.0 |
co-crystallized |
GNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
350 |
0 |
PKACA |
40.737 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No, No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[E, I] |
[1.0, 1.0] |
[1.0, 1.0] |
[0.0, 0.0] |
[A, A] |
[False, False] |
True |
True |
True |
Orthosteric; Orthosteric |
| ANP |
4XW4 |
4XW4_4 |
PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER |
C10H17N6O12P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N |
506.196 |
['CHEMBL1230989'] |
NaN |
13 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.959] |
[0.093] |
[1.81] |
[1.61] |
0 |
X-ray structure of PKAc with AMPPNP, SP20, calcium ions |
3 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 100 Mm Mes pH 6.5, 5 Mm Dtt, 15-20% Peg 4000 |
2015-01-28 |
1.820 |
https://doi.org/10.1074/jbc.M115.643213 |
Mus musculus |
0.2397 |
Transferase |
Crystal Solvent Content, Vs (%): 52.88 Matthews Coefficient, Vm (Angstroms**3/Da): 2.29 Crystallization Conditions: 100 Mm Mes pH 6.5, 5 Mm Dtt, 15-20% Peg 4000, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.5 |
co-crystallized |
HHHHHHGNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
356 |
0 |
PKACA |
41.566 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| ANP |
6MM5 |
6MM5_4 |
PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER |
C10H17N6O12P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N |
506.196 |
['CHEMBL1230989'] |
NaN |
13 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O |
[B] |
[Y] |
[1.0] |
[1.0] |
[0.98] |
[0.11] |
[1.43] |
[1.26] |
1 |
Catalytic subunit of cAMP-dependent protein kinase A in complex with RyR2 peptide (2799-2810) |
3 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 0.2M Trimethylamine N-Oxide, 0.1 M Tris-Hcl, 20% (W/V) Peg Monomethyl Ether 2K\n25% (V/V) Ethylene Glycol |
2018-09-29 |
1.950 |
NaN |
Mus musculus |
0.2265 |
Transferase/Protein Binding |
Crystal Solvent Content, Vs (%): 50.06 Matthews Coefficient, Vm (Angstroms**3/Da): 2.46 Crystallization Conditions: 0.2M Trimethylamine N-Oxide, 0.1 M Tris-Hcl, 20% (W/V) Peg Monomethyl Ether 2K 25% (V/V) Ethylene Glycol, pH 8.5, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
8.5 |
NaN |
SNAVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
339 |
0 |
PKACA |
39.598 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[E] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| ANP |
7E0Z |
7E0Z_3 |
PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER |
C10H17N6O12P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N |
506.196 |
['CHEMBL1230989'] |
NaN |
13 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.971] |
[0.098] |
[1.26] |
[1.02] |
0 |
Crystal structure of PKAc-PLN complex |
3 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; 0.1M Bis-Tris, pH 6.5, 25% Peg 3350 |
2021-01-28 |
2.162 |
https://doi.org/10.7554/eLife.75346 |
Mus musculus |
0.2276 |
Transferase |
Crystal Solvent Content, Vs (%): 42.60 Matthews Coefficient, Vm (Angstroms**3/Da): 2.14 Crystallization Conditions: 0.1M Bis-Tris, pH 6.5, 25% Peg 3350, Vapor Diffusion, Hanging Drop, Temperature 298.15K |
NaN |
6.5 |
NaN |
SNAMGNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEFIGSG |
358 |
0 |
PKACA |
41.375 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| ANP |
7E11 |
7E11_3 |
PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER |
C10H17N6O12P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N |
506.196 |
['CHEMBL1230989'] |
NaN |
13 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.917] |
[0.311] |
[1.08] |
[1.11] |
0 |
Crystal structure of PKAc-PLN R9C complex |
3 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; 0.1 M Hepes, pH 7.5 25% Peg 3350, 0.2 M Mgcl2 |
2021-01-28 |
3.430 |
https://doi.org/10.7554/eLife.75346 |
Mus musculus |
0.3168 |
Transferase |
Crystal Solvent Content, Vs (%): 55.31 Matthews Coefficient, Vm (Angstroms**3/Da): 2.75 Crystallization Conditions: 0.1 M Hepes, pH 7.5 25% Peg 3350, 0.2 M Mgcl2, Vapor Diffusion, Hanging Drop, Temperature 298.15K |
NaN |
7.5 |
NaN |
ESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
338 |
0 |
PKACA |
39.542 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| ANP |
7E12 |
7E12_3 |
PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER |
C10H17N6O12P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N |
506.196 |
['CHEMBL1230989'] |
NaN |
13 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.956] |
[0.155] |
[1.1] |
[1.07] |
0 |
Crystal structure of PKAc-A11E complex |
3 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; 0.2 M Nacl, 0.1 M Hepes, pH 7.5, 25% Peg 3350 |
2021-01-28 |
2.796 |
https://doi.org/10.7554/eLife.75346 |
Mus musculus |
0.2518 |
Transferase |
Crystal Solvent Content, Vs (%): 44.34 Matthews Coefficient, Vm (Angstroms**3/Da): 2.21 Crystallization Conditions: 0.2 M Nacl, 0.1 M Hepes, pH 7.5, 25% Peg 3350, Vapor Diffusion, Hanging Drop, Temperature 298.15K |
NaN |
7.5 |
NaN |
SNAMGNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEFIGSG |
358 |
0 |
PKACA |
41.375 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| AO8 |
5OTG |
5OTG_3 |
[2-[[2-(isoquinolin-5-ylsulfonylamino)ethylamino]methyl]phenyl]boronic acid |
C18H20BN3O4S |
B(c1ccccc1CNCCNS(=O)(=O)c2cccc3c2ccnc3)(O)O |
385.245 |
NaN |
NaN |
3 |
|
|
O=S(=O)(NCCNCc1ccccc1B(O)O)c1cccc2cnccc12 |
[NaN] |
[Y] |
[0.8889] |
[0.8889] |
[0.92] |
[0.129] |
[0.36] |
[0.5] |
0 |
Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp013 and RKp190 |
1 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 100 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Rkp190, 18 % V/V Methanol/Water In Reservoir |
2017-08-21 |
1.730 |
NaN |
Cricetulus griseus |
0.2063 |
Transferase |
Crystal Solvent Content, Vs (%): 58.93 Matthews Coefficient, Vm (Angstroms**3/Da): 2.99 Crystallization Conditions: 100 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Rkp190, 18 % V/V Methanol/Water In Reservoir, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277.15K |
AO8 A 401 |
6.9 |
NaN |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.194 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| AO8 |
5OUC |
5OUC_3 |
[2-[[2-(isoquinolin-5-ylsulfonylamino)ethylamino]methyl]phenyl]boronic acid |
C18H20BN3O4S |
B(c1ccccc1CNCCNS(=O)(=O)c2cccc3c2ccnc3)(O)O |
385.245 |
NaN |
NaN |
3 |
|
|
O=S(=O)(NCCNCc1ccccc1B(O)O)c1cccc2cnccc12 |
[NaN] |
[Y] |
[0.8889] |
[0.8889] |
[0.954] |
[0.105] |
[0.39] |
[0.52] |
0 |
Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp191 and RKp190 |
3 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 100 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Rkp190, 20 % V/V Methanol/Water In Reservoir |
2017-08-23 |
1.460 |
NaN |
Cricetulus griseus |
0.1749 |
Transferase |
Crystal Solvent Content, Vs (%): 54.40 Matthews Coefficient, Vm (Angstroms**3/Da): 2.90 Crystallization Conditions: 100 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Rkp190, 20 % V/V Methanol/Water In Reservoir, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277.15K |
AO8 A 401 RIP E 101 |
6.9 |
NaN |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.194 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| AO8 |
6I2H |
6I2H_3 |
[2-[[2-(isoquinolin-5-ylsulfonylamino)ethylamino]methyl]phenyl]boronic acid |
C18H20BN3O4S |
B(c1ccccc1CNCCNS(=O)(=O)c2cccc3c2ccnc3)(O)O |
385.245 |
NaN |
NaN |
3 |
|
|
O=S(=O)(NCCNCc1ccccc1B(O)O)c1cccc2cnccc12 |
[NaN] |
[Y] |
[0.8889] |
[0.8889] |
[0.937] |
[0.104] |
[0.39] |
[0.69] |
0 |
Crystal Structure of the Protein-Kinase A catalytic subunit from Cricetulus Griseus in complex with compounds RKp182 and RKp190 |
3 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 100 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Rkp190, 20% V/V Methanol/Water In Reservoir |
2018-11-01 |
1.680 |
NaN |
Cricetulus griseus |
0.2018 |
Transferase |
Crystal Solvent Content, Vs (%): 57.07 Matthews Coefficient, Vm (Angstroms**3/Da): 2.86 Crystallization Conditions: 100 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Rkp190, 20% V/V Methanol/Water In Reservoir, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277.15K |
AO8 A 401 |
6.9 |
NaN |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.194 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| ARX |
3BWJ |
3BWJ_2 |
(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-(6-{[(1R)-4-carbamimidamido-1-{[(1R)-4-carbamimidamido-1-carbamoylbutyl]carbamoyl}butyl]amino}-6-oxohexyl)-3,4-dihydroxytetrahydrofuran-2-carboxamide |
C28H47N15O7 |
[H]/N=C(\N)/NCCC[C@H](C(=O)N)NC(=O)[C@@H](CCCN/C(=N/[H])/N)NC(=O)CCCCCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O |
705.769 |
['CHEMBL450179'] |
NaN |
1 |
|
|
[H]/N=C(\N)NCCC[C@@H](NC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O |
[NaN, NaN] |
[Y, Y] |
[1.0, 1.0] |
[1.0, 1.0] |
[0.875, 0.899] |
[0.17, 0.131] |
[0.87, 0.88] |
[1.36, 1.36] |
0 |
Complex of PKA with the bisubstrate protein kinase inhibitor lead compound Arc-1034 |
2 |
1 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; Mes-Bis-Tris, Licl, pH 6.5, Vapor Diffusion, Hanging Drop, Temperature 279K |
2008-01-09 |
2.300 |
https://doi.org/10.1021/jm800797n |
Bos taurus |
0.2493 |
Transferase/Transferase Inhibitor |
Crystal Solvent Content, Vs (%): 49.74 Matthews Coefficient, Vm (Angstroms**3/Da): 2.45 Crystallization Conditions: Mes-Bis-Tris, Licl, pH 6.5, Vapor Diffusion, Hanging Drop, Temperature 279K |
NaN |
6.5 |
co-crystallized |
GNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
350 |
0 |
PKACA |
40.786 |
cAMP-Dependent Protein Kinase, Alpha-Catalytic Subunit |
NaN |
2.7.11.11 |
False |
[No, No] |
2.30 |
2009.0 |
ligand is compound 1; Kd=0.319+/-0.057uM; IC50=2.6+/-0.3uM |
P00517 |
CAMP-DEPENDENT PROTEIN KINASE |
6.50 |
Kd=0.319uM |
Kd |
= |
0.319 |
uM |
319.0 |
nM |
[A] |
[2.0] |
[1.0] |
[1.0] |
[A, G] |
[True] |
True |
True |
True |
Orthosteric, Allosteric |
| ATP |
3FJQ |
3FJQ_4 |
ADENOSINE-5'-TRIPHOSPHATE |
C10H16N5O13P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N |
507.181 |
['CHEMBL14249'] |
['DB00171'] |
14 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.969] |
[0.112] |
[1.64] |
[1.2] |
0 |
Crystal structure of cAMP-dependent protein kinase catalytic subunit alpha in complex with peptide inhibitor PKI alpha (6-25) |
3 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; Protein Solution: 10Mm Mops Buffer pH 7.0, 50 Mm Nacl, 3Mm Mncl2, 0.2 Mm Atp. Well Solution: 0.5 M (Nh4)2So4, 0.1 M Hepes, 10 % Mpd, Vapor Diffusion, Hanging Drop, Temperature 278K |
2008-12-15 |
1.600 |
https://doi.org/10.1002/pro.209 |
Mus musculus |
0.205 |
Transferase |
Crystal Solvent Content, Vs (%): 53.35 Matthews Coefficient, Vm (Angstroms**3/Da): 2.64 Crystallization Conditions: Protein Solution: 10Mm Mops Buffer pH 7.0, 50 Mm Nacl, 3Mm Mncl2, 0.2 Mm Atp. Well Solution: 0.5 M (Nh4)2So4, 0.1 M Hepes, 10 % Mpd, Vapor Diffusion, Hanging Drop, Temperature 278K, pH 7.5 |
NaN |
7.0 |
co-crystallized |
GNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
350 |
0 |
PKACA |
40.657 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[E] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| ATP |
3QAL |
3QAL_3 |
ADENOSINE-5'-TRIPHOSPHATE |
C10H16N5O13P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N |
507.181 |
['CHEMBL14249'] |
['DB00171'] |
14 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.973] |
[0.087] |
[0.69] |
[1.24] |
0 |
Crystal Structure of Arg280Ala mutant of Catalytic subunit of cAMP-dependent Protein Kinase |
3 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; 13-15% Mpd, 100 Mm Bicine, 10 Mm Dtt, pH 8.0, Vapor Diffusion, Hanging Drop, Temperature 277K |
2011-01-11 |
1.700 |
https://doi.org/10.1016/j.jmb.2011.11.035 |
Mus musculus |
0.194 |
Transferase/Transferase Inhibitor |
Crystal Solvent Content, Vs (%): 53.69 Matthews Coefficient, Vm (Angstroms**3/Da): 2.66 Crystallization Conditions: 13-15% Mpd, 100 Mm Bicine, 10 Mm Dtt, pH 8.0, Vapor Diffusion, Hanging Drop, Temperature 277K |
NaN |
8.0 |
co-crystallized |
GNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKAFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
350 |
1 |
PKACA |
40.571 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
E208A |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[E] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| ATP |
3QAM |
3QAM_3 |
ADENOSINE-5'-TRIPHOSPHATE |
C10H16N5O13P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N |
507.181 |
['CHEMBL14249'] |
['DB00171'] |
14 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.97] |
[0.081] |
[0.71] |
[1.34] |
0 |
Crystal Structure of Glu208Ala mutant of catalytic subunit of cAMP-dependent protein kinase |
3 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; 10-12% Polyethylene Glycol 6000, 100 Mm Tris-Hcl, 10 Mm Dtt, pH 7.5, Vapor Diffusion, Hanging Drop, Temperature 277K |
2011-01-11 |
1.920 |
https://doi.org/10.1016/j.jmb.2011.11.035 |
Mus musculus |
0.228 |
Transferase/Transferase Inhibitor |
Crystal Solvent Content, Vs (%): 51.21 Matthews Coefficient, Vm (Angstroms**3/Da): 2.52 Crystallization Conditions: 10-12% Polyethylene Glycol 6000, 100 Mm Tris-Hcl, 10 Mm Dtt, pH 7.5, Vapor Diffusion, Hanging Drop, Temperature 277K |
NaN |
7.5 |
co-crystallized |
GNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPAIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
350 |
1 |
PKACA |
40.599 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
E208A |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[E] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| ATP |
3X2U |
3X2U_3 |
ADENOSINE-5'-TRIPHOSPHATE |
C10H16N5O13P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N |
507.181 |
['CHEMBL14249'] |
['DB00171'] |
14 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[0.9] |
[0.892] |
[0.141] |
[2.79] |
[1.54] |
0 |
Michaelis-like initial complex of cAMP-dependent Protein Kinase Catalytic Subunit. |
3 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 100Mm Mes pH 6.5, 5Mm Dtt, 15-20% Peg 3350, Vapor Diffusion, Sitting Drop, Temperature 277K |
2015-01-02 |
2.400 |
https://doi.org/10.1016/j.str.2015.10.005 |
Mus musculus |
0.2386 |
Transferase/Peptide |
Crystal Solvent Content, Vs (%): 49.50 Matthews Coefficient, Vm (Angstroms**3/Da): 2.44 Crystallization Conditions: 100Mm Mes pH 6.5, 5Mm Dtt, 15-20% Peg 3350, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.5 |
soaked |
HHHHHHMGNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
357 |
0 |
PKACA |
41.697 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| ATP |
3X2V |
3X2V_4 |
ADENOSINE-5'-TRIPHOSPHATE |
C10H16N5O13P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N |
507.181 |
['CHEMBL14249'] |
['DB00171'] |
14 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.978] |
[0.073] |
[1.3] |
[1.19] |
0 |
Michaelis-like complex of cAMP-dependent Protein Kinase Catalytic Subunit |
4 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 100Mm Mes pH 6.5, 5Mm Dtt, 15-20% Peg 3350, Vapor Diffusion, Sitting Drop, Temperature 277K |
2015-01-02 |
1.770 |
https://doi.org/10.1016/j.str.2015.10.005 |
Mus musculus |
0.2296 |
Transferase/Peptide |
Crystal Solvent Content, Vs (%): 43.55 Matthews Coefficient, Vm (Angstroms**3/Da): 2.18 Crystallization Conditions: 100Mm Mes pH 6.5, 5Mm Dtt, 15-20% Peg 3350, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.5 |
soaked |
HHHHHHMGNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
357 |
0 |
PKACA |
41.697 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| ATP |
3X2W |
3X2W_4 |
ADENOSINE-5'-TRIPHOSPHATE |
C10H16N5O13P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N |
507.181 |
['CHEMBL14249'] |
['DB00171'] |
14 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.975] |
[0.066] |
[1.33] |
[1.44] |
0 |
Michaelis complex of cAMP-dependent Protein Kinase Catalytic Subunit |
4 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 100Mm Mes pH 6.5, 5Mm Dtt, 15-20% Peg 3350, Vapor Diffusion, Sitting Drop, Temperature 277K |
2015-01-02 |
1.700 |
https://doi.org/10.1016/j.str.2015.10.005 |
Mus musculus |
0.198 |
Transferase/Peptide |
Crystal Solvent Content, Vs (%): 50.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.46 Crystallization Conditions: 100Mm Mes pH 6.5, 5Mm Dtt, 15-20% Peg 3350, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.5 |
soaked |
HHHHHHMGNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
357 |
0 |
PKACA |
41.697 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| ATP |
4DH1 |
4DH1_4 |
ADENOSINE-5'-TRIPHOSPHATE |
C10H16N5O13P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N |
507.181 |
['CHEMBL14249'] |
['DB00171'] |
14 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.78] |
[0.26] |
[2.3] |
[1.31] |
0 |
Low temperature X-ray structure of cAMP dependent Protein Kinase A catalytic subunit with low Mg2+, ATP and IP20 |
2 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 50 Mm Mes (pH=6.5), 5 Mm Dtt And 12-15% Peg4000, Vapor Diffusion, Sitting Drop, Temperature 277K |
2012-01-27 |
2.000 |
https://doi.org/10.1107/S0907444912014886 |
Mus musculus |
0.234 |
Transferase/Transferase Inhibitor |
Crystal Solvent Content, Vs (%): 55.52 Matthews Coefficient, Vm (Angstroms**3/Da): 2.77 Crystallization Conditions: 50 Mm Mes (pH=6.5), 5 Mm Dtt And 12- 15% Peg4000, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.5 |
co-crystallized |
GNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
350 |
0 |
PKACA |
40.737 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| ATP |
4DH3 |
4DH3_4 |
ADENOSINE-5'-TRIPHOSPHATE |
C10H16N5O13P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N |
507.181 |
['CHEMBL14249'] |
['DB00171'] |
14 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.938] |
[0.111] |
[2.18] |
[1.3] |
0 |
Low temperature X-ray structure of cAMP dependent Protein Kinase A catalytic subunit with high Mg2+, ATP and IP20 |
3 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 50 Mm Mes (pH=6.5), 50 Mm Mg2Cl, 5 Mm Dtt And 12-15% Peg4000, Vapor Diffusion, Sitting Drop, Temperature 277K |
2012-01-27 |
2.200 |
https://doi.org/10.1107/S0907444912014886 |
Mus musculus |
0.233 |
Transferase/Transferase Inhibitor |
Crystal Solvent Content, Vs (%): 54.35 Matthews Coefficient, Vm (Angstroms**3/Da): 2.69 Crystallization Conditions: 50 Mm Mes (pH=6.5), 50 Mm Mg2Cl, 5 Mm Dtt And 12-15% Peg4000, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.5 |
co-crystallized |
GNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
350 |
0 |
PKACA |
40.737 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| ATP |
4WB5 |
4WB5_3 |
ADENOSINE-5'-TRIPHOSPHATE |
C10H16N5O13P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N |
507.181 |
['CHEMBL14249'] |
['DB00171'] |
14 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[0.9742] |
[0.954] |
[0.078] |
[1.06] |
[1.25] |
0 |
Crystal structure of human cAMP-dependent protein kinase A (catalytic alpha subunit) |
3 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 10% Peg 6000, 0.1M Hepes pH 7.5 |
2014-09-02 |
1.641 |
https://doi.org/10.1073/pnas.1424206112 |
Homo sapiens |
0.1956 |
Transferase/Transferase Inhibitor |
Crystal Solvent Content, Vs (%): 53.56 Matthews Coefficient, Vm (Angstroms**3/Da): 2.65 Crystallization Conditions: 10% Peg 6000, 0.1M Hepes pH 7.5, Vapor Diffusion, Sitting Drop, Temperature 295K |
NaN |
7.5 |
co-crystallized |
GNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
350 |
0 |
PKACA |
40.757 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| ATP |
4WB6 |
4WB6_4 |
ADENOSINE-5'-TRIPHOSPHATE |
C10H16N5O13P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N |
507.181 |
['CHEMBL14249'] |
['DB00171'] |
14 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN, NaN] |
[Y, Y] |
[1.0, 1.0] |
[1.0, 1.0] |
[0.971, 0.963] |
[0.137, 0.132] |
[0.93, 0.93] |
[1.35, 1.36] |
0 |
Crystal structure of a L205R mutant of human cAMP-dependent protein kinase A (catalytic alpha subunit) |
6 |
4 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; 10% Peg 8000, 0.1M Hepes pH 7.5 |
2014-09-02 |
2.100 |
https://doi.org/10.1073/pnas.1424206112 |
Homo sapiens |
0.2371 |
Transferase/Transferase Inhibitor |
Crystal Solvent Content, Vs (%): 53.50 Matthews Coefficient, Vm (Angstroms**3/Da): 2.65 Crystallization Conditions: 10% Peg 8000, 0.1M Hepes pH 7.5, Vapor Diffusion, Hanging Drop, Temperature 295K |
NaN |
7.5 |
co-crystallized |
GNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYRAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
350 |
1 |
PKACA |
40.801 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No, No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A, B] |
[1.0, 1.0] |
[1.0, 1.0] |
[0.0, 0.0] |
[A, A] |
[False, False] |
True |
True |
True |
Orthosteric; Orthosteric |
| ATP |
4WB8 |
4WB8_3 |
ADENOSINE-5'-TRIPHOSPHATE |
C10H16N5O13P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N |
507.181 |
['CHEMBL14249'] |
['DB00171'] |
14 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.983] |
[0.069] |
[0.98] |
[1.31] |
0 |
Crystal structure of human cAMP-dependent protein kinase A (catalytic alpha subunit), exon 1 deletion |
4 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 10% Peg 8000, 0.1M Hepes pH 7.5 |
2014-09-02 |
1.550 |
https://doi.org/10.1073/pnas.1424206112 |
Homo sapiens |
0.1844 |
Transferase/Transferase Inhibitor |
Crystal Solvent Content, Vs (%): 53.93 Matthews Coefficient, Vm (Angstroms**3/Da): 2.67 Crystallization Conditions: 10% Peg 8000, 0.1M Hepes pH 7.5, Vapor Diffusion, Sitting Drop, Temperature 295K |
NaN |
7.5 |
co-crystallized |
GVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
337 |
0 |
PKACA |
39.483 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
none |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| ATP |
4XW5 |
4XW5_4 |
ADENOSINE-5'-TRIPHOSPHATE |
C10H16N5O13P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N |
507.181 |
['CHEMBL14249'] |
['DB00171'] |
14 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.974] |
[0.092] |
[1.1] |
[1.43] |
0 |
X-ray structure of PKAc with ATP, CP20, calcium ions |
3 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 100 Mm Mes pH 6.5, 5 Mm Dtt, 15-20% Peg 4000 |
2015-01-28 |
1.950 |
https://doi.org/10.1074/jbc.M115.643213 |
Mus musculus |
0.2519 |
Transferase |
Crystal Solvent Content, Vs (%): 54.38 Matthews Coefficient, Vm (Angstroms**3/Da): 2.37 Crystallization Conditions: 100 Mm Mes pH 6.5, 5 Mm Dtt, 15-20% Peg 4000, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.5 |
co-crystallized |
HHHHHHGNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
356 |
0 |
PKACA |
41.566 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| ATP |
6EMA |
6EMA_3 |
ADENOSINE-5'-TRIPHOSPHATE |
C10H16N5O13P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N |
507.181 |
['CHEMBL14249'] |
['DB00171'] |
14 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[0.6129] |
[0.6129] |
[0.968] |
[0.126] |
[0.85] |
[1.09] |
0 |
Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp120 and ATP |
2 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 100 Mm Mes-Bis-Tris, 55 Mm Lithium Chloride, 10 Mm Magnesium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 2 Mm Atp, 17% V/V Methanol/Water In Reservoir |
2017-10-01 |
1.880 |
https://doi.org/10.1021/acsomega.8b02364 |
Cricetulus griseus |
0.2128 |
Transferase |
Crystal Solvent Content, Vs (%): 49.30 Matthews Coefficient, Vm (Angstroms**3/Da): 2.42 Crystallization Conditions: 100 Mm Mes-Bis-Tris, 55 Mm Lithium Chloride, 10 Mm Magnesium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 2 Mm Atp, 17% V/V Methanol/Water In Reservoir, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277.15K |
ATP A 401 |
6.9 |
co-crystallized |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.194 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| ATP |
6Y8C |
6Y8C_4 |
ADENOSINE-5'-TRIPHOSPHATE |
C10H16N5O13P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N |
507.181 |
['CHEMBL14249'] |
['DB00171'] |
14 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[0.871] |
[0.871] |
[0.98] |
[0.065] |
[0.96] |
[1.32] |
0 |
Crystal structure of the cAMP-dependent protein kinase A cocrystallized with ATP and PKI (5-24) |
9 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; 30 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, Licl, Mega 8, Atp Mgcl2 And 18-23 % Methanol (V/V), 0.7 Mm Pki(5-24), 0.004 Ml Drop Volume, 0.5 Ml Reservoir Volume |
2020-03-04 |
1.760 |
NaN |
Cricetulus griseus |
0.1902 |
Transferase |
Crystal Solvent Content, Vs (%): 54.76 Matthews Coefficient, Vm (Angstroms**3/Da): 2.72 Crystallization Conditions: 30 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, Licl, Mega 8, Atp Mgcl2 And 18-23 % Methanol (V/V), 0.7 Mm Pki(5-24), 0.004 Ml Drop Volume, 0.5 Ml Reservoir Volume, pH 6.9, Vapor Diffusion, Hanging Drop, Temperature 277K |
ATP A 402 |
6.9 |
NaN |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.034 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| B4Z |
6EH3 |
6EH3_3 |
~{N}-[2-[(phenylmethyl)amino]ethyl]isoquinoline-5-sulfonamide |
C18H19N3O2S |
c1ccc(cc1)CNCCNS(=O)(=O)c2cccc3c2ccnc3 |
341.427 |
['CHEMBL148132'] |
NaN |
1 |
|
|
O=S(=O)(NCCNCc1ccccc1)c1cccc2cnccc12 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.948] |
[0.139] |
[0.38] |
[0.56] |
0 |
Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp120 and RKp190 |
1 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 100 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Rkp190, 19% V/V Methanol/Water In Reservoir |
2017-09-12 |
1.950 |
NaN |
Cricetulus griseus |
0.2189 |
Transferase |
Crystal Solvent Content, Vs (%): 57.83 Matthews Coefficient, Vm (Angstroms**3/Da): 2.92 Crystallization Conditions: 100 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Rkp190, 19% V/V Methanol/Water In Reservoir, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277.15K |
NaN |
6.9 |
NaN |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.133 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| B99 |
3KKV |
3KKV_3 |
(2S)-1-{[6-furan-3-yl-5-(3-methyl-2H-indazol-5-yl)pyridin-3-yl]oxy}-3-(1H-indol-3-yl)propan-2-amine |
C28H25N5O2 |
Cc1c2cc(ccc2n[nH]1)c3cc(cnc3c4ccoc4)OC[C@H](Cc5c[nH]c6c5cccc6)N |
463.53 |
['CHEMBL593490'] |
NaN |
1 |
|
|
Cc1[nH]nc2ccc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)cc12 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.889] |
[0.154] |
[1.53] |
[3.23] |
0 |
Structure of PKA with a protein Kinase B-selective inhibitor. |
1 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; Protein Stock Was At 20Mg/Ml In 25Mm Mes-Bis Tris, pH 6.4, 75Mm Licl, 0.1M Edta, 1Mm Dtt. \nThe Final Concentration Of Inhibitor In The Protein Solution Was 1Mm From A 100Mm Stock Solution Of Compound Dissolved In Dmso.The Protein Was Reacted With Inhibitor On Ice For 6 Hours Prior To Crystallization.The Final Concentration Of Pki In The Protein Solution Was 2Mm From Stock 100Mm Dissolved In Water. The Final Concentration Of Mega8 In The Protein Solution Was 1.5Mm From 225Mm Stock Diluted From 790Mm In The Hampton Additive Kit With Water. Two Microliters Of Protein Were Added To 0.35 Microliters Of 10% Glycerol In Buffer And Put In Sitting Drops Over 15% Methanol Diluted With Water At 4C. Cryo Was 100Mm Mes pH6.4, 100Mm Licl, 25% Meoh, 20% Mpd., Vapor Diffusion, Sitting Drop, Temperature 294K |
2009-11-06 |
1.800 |
NaN |
Bos taurus |
0.2252 |
Transferase/Transferase Inhibitor |
Crystal Solvent Content, Vs (%): 52.16 Matthews Coefficient, Vm (Angstroms**3/Da): 2.57 Crystallization Conditions: Protein Stock Was At 20Mg/Ml In 25Mm Mes-Bis Tris, pH 6.4, 75Mm Licl, 0.1M Edta, 1Mm Dtt. The Final Concentration Of Inhibitor In The Protein Solution Was 1Mm From A 100Mm Stock Solution Of Compound Dissolved In Dmso.The Protein Was Reacted With Inhibitor On Ice For 6 Hours Prior To Crystallization.The Final Concentration Of Pki In The Protein Solution Was 2Mm From Stock 100Mm Dissolved In Water. The Final Concentration Of Mega8 In The Protein Solution Was 1.5Mm From 225Mm Stock Diluted From 790Mm In The Hampton Additive Kit With Water. Two Microliters Of Protein Were Added To 0.35 Microliters Of 10% Glycerol In Buffer And Put In Sitting Drops Over 15% Methanol Diluted With Water At 4C. Cryo Was 100Mm Mes pH6.4, 100Mm Licl, 25% Meoh, 20% Mpd., Vapor Diffusion, Sitting Drop, Temperature 294K |
NaN |
6.4 |
NaN |
GNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
350 |
0 |
NaN |
40.786 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| BEZ |
6SNN |
6SNN_2 |
BENZOIC ACID |
C7H6O2 |
c1ccc(cc1)C(=O)O |
122.121 |
['CHEMBL541'] |
['DB03793'] |
1 |
|
|
O=C(O)c1ccccc1 |
[NaN, NaN] |
[Y, Y] |
[1.0, 1.0] |
[1.0, 1.0] |
[0.968, 0.937] |
[0.085, 0.12] |
[0.18, 0.14] |
[0.25, 0.17] |
0 |
Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with benzoic acid |
2 |
1 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 100 Mm Mes-Bis-Tris-Buffer, 1Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.03 Mm Mega 8 And 23 % Methanol (V/V)\n0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume |
2019-08-27 |
1.817 |
https://doi.org/10.1002/anie.202011295 |
Cricetulus griseus |
0.209 |
Transferase |
Crystal Solvent Content, Vs (%): 45.30 Matthews Coefficient, Vm (Angstroms**3/Da): 2.25 Crystallization Conditions: 100 Mm Mes-Bis-Tris-Buffer, 1Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.03 Mm Mega 8 And 23 % Methanol (V/V) 0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.9 |
soaked |
MGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
351 |
0 |
PKACA |
40.919 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
False |
[No, No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[2.0] |
[1.0] |
[1.0] |
[A, X] |
[True] |
True |
True |
True |
Orthosteric, Allosteric |
| BJK |
5N1M |
5N1M_5 |
(4-methoxy-3-oxidanyl-phenyl)methylazanium |
C8H12NO2 |
COc1ccc(cc1O)C[NH3+] |
154.186 |
NaN |
NaN |
1 |
|
|
COc1ccc(CN)cc1O |
[NaN] |
[Y] |
[1.0] |
[0.81] |
[0.707] |
[0.187] |
[0.15] |
[0.25] |
0 |
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule (5-chloro-2-methoxyphenyl)methanamine |
3 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol |
2017-02-06 |
1.436 |
NaN |
Cricetulus griseus |
0.1702 |
Transferase |
Crystal Solvent Content, Vs (%): 57.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.84 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.9 |
NaN |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.194 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| BJN |
5N3B |
5N3B_4 |
2-pyridin-3-ylethylazanium |
C7H11N2 |
c1cc(cnc1)CC[NH3+] |
123.176 |
NaN |
NaN |
1 |
|
|
NCCc1cccnc1 |
[NaN] |
[N] |
[1.0] |
[0.83] |
[0.818] |
[0.131] |
[0.2] |
[0.28] |
0 |
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 2-(pyridin-3-yl)ethanamine |
2 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol |
2017-02-08 |
1.640 |
NaN |
Cricetulus griseus |
0.1901 |
Transferase |
Crystal Solvent Content, Vs (%): 57.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.87 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.9 |
NaN |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.194 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| BJQ |
5N3I |
5N3I_3 |
[(2~{S})-1-methoxy-1-oxidanylidene-3-phenyl-propan-2-yl]azanium |
C10H14NO2 |
COC(=O)[C@H](Cc1ccccc1)[NH3+] |
180.224 |
NaN |
NaN |
1 |
|
|
COC(=O)[C@@H](N)Cc1ccccc1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.984] |
[0.048] |
[0.19] |
[0.39] |
0 |
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule methyl (2S)-2-amino-3-phenylpropanoate |
4 |
1 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol |
2017-02-08 |
1.140 |
NaN |
Cricetulus griseus |
0.1506 |
Transferase |
Crystal Solvent Content, Vs (%): 45.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.22 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.9 |
NaN |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.194 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
False |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[0.0] |
[1.0] |
[X] |
[False] |
True |
True |
True |
Allosteric |
| BVZ |
6ERT |
6ERT_3 |
[2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]-tris(oxidanyl)boranuide |
C21H25BN3O5S |
[B-](c1ccccc1CN2CCCN(CC2)S(=O)(=O)c3cccc4c3ccnc4)(O)(O)O |
442.316 |
NaN |
NaN |
1 |
|
|
O=S(=O)(c1cccc2cnccc12)N1CCCN(Cc2ccccc2[B-](O)(O)O)CC1 |
[NaN] |
[Y] |
[1.0] |
[0.9677] |
[0.958] |
[0.112] |
[2.3] |
[1.18] |
0 |
Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp193 and RKp117 |
1 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 100 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Rkp117, 17% V/V Methanol/Water In Reservoir |
2017-10-19 |
1.800 |
https://doi.org/10.1021/acsomega.8b02364 |
Cricetulus griseus |
0.2185 |
Transferase |
Crystal Solvent Content, Vs (%): 49.27 Matthews Coefficient, Vm (Angstroms**3/Da): 2.42 Crystallization Conditions: 100 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Rkp117, 17% V/V Methanol/Water In Reservoir, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277.15K |
NaN |
6.9 |
co-crystallized |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.194 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
1.80 |
2018.0 |
[Uncommon element] microscale thermophoresis assay, Kd(BVZ)=5.86+/-2.75uM |
P25321 |
CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA |
5.23 |
Kd=5.86uM |
Kd |
= |
5.860 |
uM |
5860.0 |
nM |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| CDT |
5N3R |
5N3R_2 |
4-METHYLSULFANYL-2-UREIDO-BUTYRIC ACID |
C6H12N2O3S |
CSCC[C@H](C(=O)O)NC(=O)N |
192.236 |
NaN |
['DB03364'] |
1 |
|
|
CSCC[C@@H](NC(N)=O)C(=O)O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.93] |
[0.135] |
[0.47] |
[0.97] |
0 |
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 2-(carbamoylamino)-4-methylsulfanylbutanoic acid |
3 |
1 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol |
2017-02-08 |
1.360 |
NaN |
Cricetulus griseus |
0.1931 |
Transferase |
Crystal Solvent Content, Vs (%): 44.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.21 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.9 |
NaN |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.194 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
False |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[0.0] |
[1.0] |
[F] |
[False] |
True |
True |
True |
Allosteric |
| E3Z |
6FRX |
6FRX_3 |
~{N}-[3-[(5-chloranyl-2-phenylazanyl-pyrimidin-4-yl)amino]phenyl]prop-2-enamide |
C19H16ClN5O |
C=CC(=O)Nc1cccc(c1)Nc2c(cnc(n2)Nc3ccccc3)Cl |
365.816 |
NaN |
NaN |
1 |
|
|
C=CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)ncc2Cl)c1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.926] |
[0.123] |
[1.4] |
[3.26] |
0 |
PKA variant as Aurora B mimic in complex with a dianilinopyrimidine inhibitor |
1 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; Pka-Au6 At 10Mg/Ml In 25Mm Bistris/Hcl (pH7.0), 150Mm Kcl, 1.5Mm Octanoyl-N-Methylglucamide And 0.8Mm Pki Was Equilibrated Against 12-26% (V/V) Methanol. |
2018-02-16 |
1.880 |
NaN |
Homo sapiens |
0.2264 |
Transferase |
Crystal Solvent Content, Vs (%): 51.92 Matthews Coefficient, Vm (Angstroms**3/Da): 2.56 Crystallization Conditions: Pka-Au6 At 10Mg/Ml In 25Mm Bistris/Hcl (pH7.0), 150Mm Kcl, 1.5Mm Octanoyl-N-Methylglucamide And 0.8Mm Pki Was Equilibrated Against 12-26% (V/V) Methanol., Vapor Diffusion, Hanging Drop, Temperature 277K |
NaN |
7.0 |
NaN |
MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIRTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRIQQAVNFPFLVKLEFSFKDNSNLYMVLEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIKVADFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
351 |
0 |
PKACA |
40.856 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| E5E |
5N3L |
5N3L_3 |
Noradrenaline |
C8H12NO3 |
c1cc(c(cc1[C@H](C[NH3+])O)O)O |
170.186 |
NaN |
NaN |
1 |
|
|
NC[C@H](O)c1ccc(O)c(O)c1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.976] |
[0.063] |
[0.43] |
[0.52] |
0 |
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol |
4 |
1 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol |
2017-02-08 |
1.380 |
NaN |
Cricetulus griseus |
0.1598 |
Transferase |
Crystal Solvent Content, Vs (%): 45.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.22 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.9 |
NaN |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.194 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
False |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| E9Q |
5N7P |
5N7P_3 |
5-azanyl-3-pyrrolidin-1-yl-1~{H}-pyrazole-4-carbonitrile |
C8H11N5 |
C1CCN(C1)c2c(c([nH]n2)N)C#N |
177.206 |
['CHEMBL2393369'] |
NaN |
1 |
|
|
N#Cc1c(N2CCCC2)n[nH]c1N |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.951] |
[0.068] |
[0.76] |
[0.42] |
0 |
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 3-amino-5-(pyrrolidin-1-yl)-1H-pyrazole-4-carbonitrile |
2 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol |
2017-02-21 |
1.501 |
NaN |
Cricetulus griseus |
0.1864 |
Transferase |
Crystal Solvent Content, Vs (%): 57.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.85 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.9 |
NaN |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.114 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| EE4 |
6C0U |
6C0U_2 |
N-[(3R,4R)-4-{[4-(2-fluoro-3-methoxy-6-propoxybenzene-1-carbonyl)benzene-1-carbonyl]amino}pyrrolidin-3-yl]-1H-indazole-5-carboxamide |
C30H30FN5O5 |
CCCOc1ccc(c(c1C(=O)c2ccc(cc2)C(=O)N[C@@H]3CNC[C@H]3NC(=O)c4ccc5c(c4)cn[nH]5)F)OC |
559.588 |
NaN |
NaN |
1 |
|
|
CCCOc1ccc(OC)c(F)c1C(=O)c1ccc(C(=O)N[C@@H]2CNC[C@H]2NC(=O)c2ccc3[nH]ncc3c2)cc1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.956] |
[0.182] |
[3.07] |
[1.51] |
0 |
Crystal structure of cAMP-dependent protein kinase Calpha subunit bound with N46 |
5 |
1 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; 16% (W/V) Peg8000, 0.04 M Potassium pHosphate (Monobasic), 20% (V/V) Glycerol |
2018-01-02 |
2.650 |
https://doi.org/10.1074/jbc.RA118.002427 |
Homo sapiens |
0.2432 |
Transferase/Transferase Inhibitor |
Crystal Solvent Content, Vs (%): 69.94 Matthews Coefficient, Vm (Angstroms**3/Da): 4.09 Crystallization Conditions: 16% (W/V) Peg8000, 0.04 M Potassium pHosphate (Monobasic), 20% (V/V) Glycerol, pH 7.5, Vapor Diffusion, Hanging Drop, Temperature 295K |
NaN |
7.5 |
co-crystallized |
GSHMGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
354 |
0 |
PKACA |
41.091 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
False |
[No] |
2.65 |
2018.0 |
ligand is compound N46; IC50 = 1030+/-43nM |
P17612 |
CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA |
5.99 |
IC=1030nM |
IC50 |
= |
1030.000 |
nM |
1030.0 |
nM |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| EMU |
4YXS |
4YXS_3 |
N-BENZYL-9H-PURIN-6-AMINE |
C12H11N5 |
c1ccc(cc1)CNc2c3c([nH]cn3)ncn2 |
225.249 |
['CHEMBL228862'] |
NaN |
1 |
|
|
c1ccc(CNc2ncnc3[nH]cnc23)cc1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.953] |
[0.095] |
[2.91] |
[3.28] |
0 |
CAMP-DEPENDENT PROTEIN KINASE PKA CATALYTIC SUBUNIT WITH PKI-5-24 |
1 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; 75Mm Licl, 30Mm Mesbistris, 1Mm Dtt,\n 0.2Mm Edta, pH 6.5, 15% Methanol, pH 6.4, Vapor Diffusion,\n Hanging Drop, Temperature 277K |
2015-03-23 |
2.110 |
https://doi.org/10.1002/anie.201500671 |
Bos taurus |
0.2318 |
Transferase/Inhibitor |
Crystal Solvent Content, Vs (%): 52.10 Matthews Coefficient, Vm (Angstroms**3/Da): 2.57 Crystallization Conditions: 75Mm Licl, 30Mm Mesbistris, 1Mm Dtt, 0.2Mm Edta, pH 6.5, 15% Methanol, pH 6.4, Vapor Diffusion, Hanging Drop, Temperature 277K |
NaN |
6.5 |
soaked |
GNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKDGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
350 |
0 |
PKACA |
40.707 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| F05 |
5N36 |
5N36_4 |
1H-isoindol-3-amine |
C8H8N2 |
c1ccc2c(c1)CN=C2N |
132.163 |
['CHEMBL1617729'] |
NaN |
1 |
|
|
NC1=NCc2ccccc21 |
[NaN] |
[N] |
[1.0] |
[1.0] |
[0.861] |
[0.129] |
[1.47] |
[1.61] |
0 |
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 3H-isoindol-2-ium-1-amine |
2 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol |
2017-02-08 |
1.580 |
NaN |
Cricetulus griseus |
0.1863 |
Transferase |
Crystal Solvent Content, Vs (%): 56.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.85 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.9 |
NaN |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.194 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| G96 |
3E8C |
3E8C_3 |
4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-{[(2R)-2-amino-3-phenylpropyl]oxy}-1-ethyl-1H-imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol |
C24H27N7O3 |
CCn1c2cc(nc(c2nc1c3c(non3)N)C#CC(C)(C)O)OC[C@@H](Cc4ccccc4)N |
461.516 |
['CHEMBL1098938'] |
NaN |
1 |
|
|
CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OC[C@H](N)Cc3ccccc3)cc21 |
[NaN, NaN, NaN, NaN, NaN, NaN] |
[Y, Y, Y, Y, Y, Y] |
[1.0, 1.0, 1.0, 1.0, 1.0, 1.0] |
[1.0, 1.0, 1.0, 1.0, 1.0, 1.0] |
[0.944, 0.942, 0.922, 0.94, 0.924, 0.925] |
[0.104, 0.113, 0.142, 0.12, 0.131, 0.134] |
[2.3, 2.47, 2.33, 2.42, 2.49, 2.27] |
[1.23, 1.31, 1.19, 1.26, 1.33, 1.23] |
0 |
Crystal structures of the kinase domain of PKA in complex with ATP-competitive inhibitors |
6 |
12 |
X-Ray Diffraction |
Vapor Diffusion; 13-17% Peg 3K-20K, 100 Mm Mes pH 6.5 Or Acetate 4.6, 1-15% Methanol. Seeded, pH 4.5 - 6.5, Vapor Diffusion, Temperature 273K |
2008-08-19 |
2.200 |
https://doi.org/10.1016/j.bmcl.2009.01.002 |
Bos taurus |
0.28988 |
Transferase |
Crystal Solvent Content, Vs (%): 54.39 Matthews Coefficient, Vm (Angstroms**3/Da): 2.70 Crystallization Conditions: 13-17% Peg 3K-20K, 100 Mm Mes pH 6.5 Or Acetate 4.6, 1-15% Methanol. Seeded, pH 4.5 - 6.5, Vapor Diffusion, Temperature 273K |
NaN |
6.5 |
NaN |
GNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
350 |
0 |
PKACA |
40.786 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No, No, No, No, No, No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A, B, C, D, E, F] |
[1.0, 1.0, 1.0, 1.0, 1.0, 1.0] |
[1.0, 1.0, 1.0, 1.0, 1.0, 1.0] |
[0.0, 0.0, 0.0, 0.0, 0.0, 0.0] |
[A+B, A+B, A+B, A+B, A+B, A+B] |
[False, False, False, False, False, False] |
True |
True |
True |
Orthosteric; Orthosteric; Orthosteric; Orthosteric; Orthosteric; Orthosteric |
| G98 |
3E8E |
3E8E_3 |
4-[2-(4-amino-2,5-dihydro-1,2,5-oxadiazol-3-yl)-6-{[(1S)-3-amino-1-phenylpropyl]oxy}-1-ethyl-1H-imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol |
C24H29N7O3 |
CCn1c2cc(nc(c2nc1C3=C(NON3)N)C#CC(C)(C)O)O[C@@H](CCN)c4ccccc4 |
463.532 |
NaN |
NaN |
1 |
|
|
CCn1c(C2=C(N)NON2)nc2c(C#CC(C)(C)O)nc(O[C@@H](CCN)c3ccccc3)cc21 |
[NaN, NaN, NaN, NaN, NaN, NaN] |
[Y, Y, Y, Y, Y, Y] |
[1.0, 1.0, 1.0, 1.0, 1.0, 1.0] |
[1.0, 1.0, 1.0, 1.0, 1.0, 1.0] |
[0.901, 0.891, 0.906, 0.888, 0.871, 0.892] |
[0.154, 0.162, 0.151, 0.152, 0.193, 0.158] |
[2.53, 2.42, 2.35, 2.39, 2.44, 2.41] |
[1.55, 1.63, 1.6, 1.52, 1.45, 1.37] |
0 |
Crystal structures of the kinase domain of PKA in complex with ATP-competitive inhibitors |
6 |
12 |
X-Ray Diffraction |
Vapor Diffusion; 13-17% Peg 3K-20K, 100 Mm Mes pH 6.5 Or Acetate 4.6, 1-15% Methanol. Seeded, pH 4.5 - 6.5, Vapor Diffusion, Temperature 273K |
2008-08-19 |
2.000 |
https://doi.org/10.1016/j.bmcl.2009.01.002 |
Bos taurus |
0.2794 |
Transferase |
Crystal Solvent Content, Vs (%): 54.12 Matthews Coefficient, Vm (Angstroms**3/Da): 2.68 Crystallization Conditions: 13-17% Peg 3K-20K, 100 Mm Mes pH 6.5 Or Acetate 4.6, 1-15% Methanol. Seeded, pH 4.5 - 6.5, Vapor Diffusion, Temperature 273K |
NaN |
6.5 |
NaN |
GNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
350 |
0 |
PKACA |
40.786 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No, No, No, No, No, No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A, C, E, G, I, K] |
[1.0, 1.0, 1.0, 0.0, 1.0, 1.0] |
[1.0, 1.0, 1.0, 0.0, 1.0, 1.0] |
[0.0, 0.0, 0.0, 0.0, 0.0, 0.0] |
[A+B, A+B, A+B, A+B, A+B, A+B] |
[False, False, False, False, False, False] |
False |
True |
True |
Orthosteric; Orthosteric; Orthosteric; Orthosteric; Orthosteric; Orthosteric |
| GAB |
6SPU |
6SPU_3 |
3-AMINOBENZOIC ACID |
C7H7NO2 |
c1cc(cc(c1)N)C(=O)O |
137.136 |
['CHEMBL307782'] |
['DB02054'] |
1 |
|
|
Nc1cccc(C(=O)O)c1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.985] |
[0.064] |
[1.18] |
[0.94] |
0 |
Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with 3-aminobenzoic acid |
5 |
1 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 100 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.03 Mega 8 And 23 % Methanol (V/V)0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume |
2019-09-02 |
1.390 |
https://doi.org/10.1002/anie.202011295 |
Cricetulus griseus |
0.1843 |
Transferase |
Crystal Solvent Content, Vs (%): 44.01 Matthews Coefficient, Vm (Angstroms**3/Da): 2.20 Crystallization Conditions: 100 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.03 Mega 8 And 23 % Methanol (V/V)0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.9 |
soaked |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.114 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
False |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| GGB |
5N3K |
5N3K_2 |
L-CANAVANINE |
C5H12N4O3 |
[H]/N=C(\N)/NOCC[C@@H](C(=O)O)N |
176.174 |
['CHEMBL443732'] |
['DB01833'] |
1 |
|
|
[H]/N=C(\N)NOCC[C@H](N)C(=O)O |
[NaN] |
[Y] |
[0.5] |
[0.5] |
[0.965] |
[0.069] |
[1.53] |
[0.69] |
0 |
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule O-guanidino-L-homoserine |
5 |
1 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol |
2017-02-08 |
1.330 |
NaN |
Cricetulus griseus |
0.1717 |
Transferase |
Crystal Solvent Content, Vs (%): 45.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.22 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K |
GGB A 401 |
6.9 |
NaN |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.194 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
False |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[X] |
[False] |
True |
True |
True |
Allosteric |
| GVG |
2UW3 |
2UW3_3 |
3-METHYL-4-PHENYL-1H-PYRAZOLE |
C10H10N2 |
Cc1c(c[nH]n1)c2ccccc2 |
158.2 |
['CHEMBL228114'] |
NaN |
1 |
|
|
Cc1n[nH]cc1-c1ccccc1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.963] |
[0.094] |
[0.85] |
[2.58] |
0 |
Structure of PKA-PKB chimera complexed with 5-methyl-4-phenyl-1H- pyrazole |
1 |
2 |
X-Ray Diffraction |
NaN; NaN |
2007-03-19 |
2.190 |
https://doi.org/10.1021/JM070091B |
Bos taurus |
0.252 |
Transferase/Inhibitor |
Crystal Solvent Content, Vs (%): 48.60 Matthews Coefficient, Vm (Angstroms**3/Da): 2.41 Crystallization Conditions: Null |
NaN |
NaN |
soaked |
MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLTKLEFSFKDNSNLYMVMEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
351 |
4 |
NaN |
40.911 |
cAMP-Dependent Protein Kinase, Alpha-Catalytic Subunit |
YES |
2.7.11.11 |
True |
[No] |
2.19 |
2007.0 |
complex PKA-PKB-1, IC50=80+/-38uM |
P00517 |
CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC |
4.10 |
IC=80uM |
IC50 |
= |
80.000 |
uM |
80000.0 |
nM |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| GVN |
2UW5 |
2UW5_3 |
(2R)-2-(4-CHLOROPHENYL)-2-[4-(1H-PYRAZOL-4-YL)PHENYL]ETHANAMINE |
C17H16ClN3 |
c1cc(ccc1c2c[nH]nc2)[C@@H](CN)c3ccc(cc3)Cl |
297.782 |
['CHEMBL227924'] |
['DB07857'] |
1 |
|
|
NC[C@@H](c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)cc1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.946] |
[0.161] |
[1.18] |
[1.41] |
0 |
Structure of PKA-PKB chimera complexed with (R)-2-(4-chloro-phenyl)- 2-(4-1H-pyrazol-4-yl)-phenyl)-ethylamine |
1 |
2 |
X-Ray Diffraction |
NaN; NaN |
2007-03-19 |
2.140 |
https://doi.org/10.1021/JM070091B |
Bos taurus |
0.259 |
Transferase/Inhibitor |
Crystal Solvent Content, Vs (%): 47.66 Matthews Coefficient, Vm (Angstroms**3/Da): 2.37 Crystallization Conditions: Null |
NaN |
NaN |
soaked |
MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLTKLEFSFKDNSNLYMVMEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
351 |
4 |
NaN |
40.911 |
cAMP-Dependent Protein Kinase, Alpha-Catalytic Subunit |
YES |
2.7.11.11 |
True |
[No] |
2.14 |
2007.0 |
(R)-enantiomer IC50=34+/-11nM, (S)-enantiomer IC50=0.28+/-0.03uM |
P00517 |
CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC |
7.51 |
IC=31nM |
IC50 |
= |
31.000 |
nM |
31.0 |
nM |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| GVQ |
2UW8 |
2UW8_3 |
(2R)-2-(4-CHLOROPHENYL)-2-PHENYLETHANAMINE |
C14H14ClN |
c1ccc(cc1)[C@@H](CN)c2ccc(cc2)Cl |
231.721 |
NaN |
['DB07860'] |
1 |
|
|
NC[C@H](c1ccccc1)c1ccc(Cl)cc1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.832] |
[0.203] |
[1.06] |
[0.99] |
0 |
Structure of PKA-PKB chimera complexed with 2-(4-chloro-phenyl)-2- phenyl-ethylamine |
1 |
2 |
X-Ray Diffraction |
NaN; NaN |
2007-03-19 |
2.000 |
https://doi.org/10.1021/JM070091B |
Bos taurus |
0.233 |
Transferase/Inhibitor |
Crystal Solvent Content, Vs (%): 46.01 Matthews Coefficient, Vm (Angstroms**3/Da): 2.30 Crystallization Conditions: Null |
NaN |
NaN |
soaked |
MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLTKLEFSFKDNSNLYMVMEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
351 |
4 |
NaN |
40.911 |
cAMP-Dependent Protein Kinase, Alpha-Catalytic Subunit |
YES |
2.7.11.11 |
True |
[No] |
2.00 |
2007.0 |
IC50=77+/-39.6uM |
P00517 |
CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC |
4.11 |
IC=77uM |
IC50 |
= |
77.000 |
uM |
77000.0 |
nM |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| H52 |
2GNH |
2GNH_3 |
(S)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLINE)SULFONYL]-HOMOPIPERAZINE |
C16H21N3O2S |
Cc1cncc2c1c(ccc2)S(=O)(=O)[N@]3CCCNC[C@@H]3C |
319.422 |
['CHEMBL406821'] |
['DB07876'] |
3 |
|
|
Cc1cncc2cccc(S(=O)(=O)N3CCCNC[C@@H]3C)c12 |
[NaN, NaN] |
[Y, Y] |
[1.0, 1.0] |
[1.0, 1.0] |
[0.952, 0.927] |
[0.135, 0.126] |
[2.24, 2.21] |
[2.64, 2.42] |
0 |
PKA five fold mutant model of Rho-kinase with H1152P |
2 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; Licl, Mesbistris, Edta, Dtt, Mega8, Methanol, pH 6.5, Vapor Diffusion, Hanging Drop, Temperature 278K |
2006-04-10 |
2.050 |
https://doi.org/10.1074/jbc.M512374200 |
Bos taurus |
0.25587 |
Transferase/Transferase Inhibitor |
Crystal Solvent Content, Vs (%): 52.76 Matthews Coefficient, Vm (Angstroms**3/Da): 2.60 Crystallization Conditions: Licl, Mesbistris, Edta, Dtt, Mega8, Methanol, pH 6.5, Vapor Diffusion, Hanging Drop, Temperature 278K |
NaN |
6.5 |
co-crystallized |
GNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTIGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYMPGGDMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIKVADFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
350 |
8 |
PKACA |
40.775 |
cAMP-Dependent Protein Kinase, Alpha-Catalytic Subunit |
L49I, V123M, E127D, Q181K, T183A |
2.7.11.11 |
True |
[No, No] |
2.05 |
2006.0 |
NaN |
P00517 |
CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC |
6.83 |
IC=149nM |
IC50 |
= |
149.000 |
nM |
149.0 |
nM |
[A] |
[2.0] |
[1.0] |
[1.0] |
[A, X] |
[True] |
False |
True |
True |
Orthosteric, Allosteric |
| H52 |
2GNL |
2GNL_3 |
(S)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLINE)SULFONYL]-HOMOPIPERAZINE |
C16H21N3O2S |
Cc1cncc2c1c(ccc2)S(=O)(=O)[N@]3CCCNC[C@@H]3C |
319.422 |
['CHEMBL406821'] |
['DB07876'] |
3 |
|
|
Cc1cncc2cccc(S(=O)(=O)N3CCCNC[C@@H]3C)c12 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.954] |
[0.165] |
[2.51] |
[3.01] |
0 |
PKA threefold mutant model of Rho-kinase with inhibitor H-1152P |
1 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; Methanol, Licl, Mesbistris, Dtt, Edta, pH 6.5, Vapor Diffusion, Hanging Drop, Temperature 278K |
2006-04-10 |
2.600 |
https://doi.org/10.1074/jbc.M512374200 |
Bos taurus |
0.3026 |
Transferase/Transferase Inhibitor |
Crystal Solvent Content, Vs (%): 51.75 Matthews Coefficient, Vm (Angstroms**3/Da): 2.55 Crystallization Conditions: Methanol, Licl, Mesbistris, Dtt, Edta, pH 6.5, Vapor Diffusion, Hanging Drop, Temperature 278K |
NaN |
6.5 |
co-crystallized |
GNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTIGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIKVADFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
350 |
5 |
PKACA |
40.677 |
cAMP-Dependent Protein Kinase, Alpha-Catalytic Subunit |
L49I, Q181K, T183A |
2.7.11.11 |
True |
[No] |
2.60 |
2006.0 |
NaN |
P00517 |
CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC |
7.24 |
IC=58nM |
IC50 |
= |
58.000 |
nM |
58.0 |
nM |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[True] |
False |
True |
True |
Orthosteric |
| H52 |
5M6V |
5M6V_3 |
(S)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLINE)SULFONYL]-HOMOPIPERAZINE |
C16H21N3O2S |
Cc1cncc2c1c(ccc2)S(=O)(=O)[N@]3CCCNC[C@@H]3C |
319.422 |
['CHEMBL406821'] |
['DB07876'] |
3 |
|
|
Cc1cncc2cccc(S(=O)(=O)N3CCCNC[C@@H]3C)c12 |
[A, B] |
[Y, Y] |
[1.0, 1.0] |
[0.59, 0.41] |
[0.975, 0.975] |
[0.096, 0.096] |
[0.53, 0.59] |
[0.74, 0.67] |
2 |
Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with a double methylated Fasudil-derivative |
1 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; Drop:\n10 Mg/Ml Pka (0.240 Mm)\n30 Mm Mbt (Mes/Bis-Tris Puffer pH 6.9)\n1 Mm Dtt\n0.1 Mm Edta\n75 Mm Licl\n0.03 Mm Mega 8\n0.07Mm Pki (Sigma: P7739)\n1.2 Mm Ligand Solved In Dmso (50 Mm Stock)\n\nReservoir: 18% Methanol\n\n0.003 Ml Drop Volume, 0.4 Ml Reservoir Volume |
2016-10-26 |
1.418 |
NaN |
Cricetulus griseus |
0.174 |
Transferase |
Crystal Solvent Content, Vs (%): 54.27 Matthews Coefficient, Vm (Angstroms**3/Da): 2.15 Crystallization Conditions: Drop: 10 Mg/Ml Pka (0.240 Mm) 30 Mm Mbt (Mes/Bis-Tris Puffer pH 6.9) 1 Mm Dtt 0.1 Mm Edta 75 Mm Licl 0.03 Mm Mega 8 0.07Mm Pki (Sigma: P7739) 1.2 Mm Ligand Solved In Dmso (50 Mm Stock) Reservoir: 18% Methanol 0.003 Ml Drop Volume, 0.4 Ml Reservoir Volume, Vapor Diffusion, Hanging Drop, Temperature 277.15K |
NaN |
6.9 |
NaN |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.114 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No, No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[True] |
False |
True |
True |
Orthosteric |
| HBD |
5N3S |
5N3S_2 |
4-HYDROXYBENZAMIDE |
C7H7NO2 |
c1cc(ccc1C(=O)N)O |
137.136 |
['CHEMBL123617'] |
NaN |
1 |
|
|
NC(=O)c1ccc(O)cc1 |
[A, B] |
[N, N] |
[1.0, 1.0] |
[0.6, 0.4] |
[0.983, 0.983] |
[0.079, 0.079] |
[0.25, 0.3] |
[0.15, 0.4] |
2 |
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 4-Hydroxybenzamide |
5 |
1 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol |
2017-02-08 |
1.140 |
https://doi.org/10.1002/anie.202011295 |
Cricetulus griseus |
0.1478 |
Transferase |
Crystal Solvent Content, Vs (%): 45.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.21 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.9 |
soaked |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.194 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
False |
[No, No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| I5G |
7Y1G |
7Y1G_2 |
1-chloranyl-~{N}-[(~{S})-(3-chloranyl-4-cyano-phenyl)-[(2~{R},4~{S})-4-oxidanylpyrrolidin-2-yl]methyl]-7-methoxy-isoquinoline-6-carboxamide |
C23H20Cl2N4O3 |
COc1cc2c(ccnc2Cl)cc1C(=O)N[C@@H](c3ccc(c(c3)Cl)C#N)[C@H]4C[C@@H](CN4)O |
471.336 |
NaN |
NaN |
1 |
|
|
COc1cc2c(Cl)nccc2cc1C(=O)N[C@@H](c1ccc(C#N)c(Cl)c1)[C@H]1C[C@H](O)CN1 |
[NaN, NaN] |
[Y, Y] |
[1.0, 1.0] |
[1.0, 1.0] |
[0.965, 0.965] |
[0.122, 0.102] |
[1.22, 1.41] |
[1.62, 1.6] |
0 |
Crystal structure of human PRKACA complexed with DS01080522 |
3 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 25 Mm Tris, pH 8.4/ 20% Peg3350/ 0.05 M Zn Acetate/ 25 Mm Glycine |
2022-06-08 |
2.300 |
https://doi.org/10.1016/j.bbrc.2022.07.008 |
Homo sapiens |
0.2369 |
Transferase |
Crystal Solvent Content, Vs (%): 54.28 Matthews Coefficient, Vm (Angstroms**3/Da): 2.69 Crystallization Conditions: 25 Mm Tris, pH 8.4/ 20% Peg3350/ 0.05 M Zn Acetate/ 25 Mm Glycine, Vapor Diffusion, Sitting Drop, Temperature 293K |
NaN |
8.4 |
co-crystallized |
MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
351 |
0 |
PKACA |
40.809 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
False |
[No, No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A, B] |
[1.0, 1.0] |
[1.0, 1.0] |
[0.0, 0.0] |
[A, A] |
[False, False] |
True |
True |
True |
Orthosteric; Orthosteric |
| I5S |
2JDT |
2JDT_3 |
ISOQUINOLINE-5-SULFONIC ACID (2-(2-(4-CHLOROBENZYLOXY)ETHYLAMINO)ETHYL)AMIDE |
C20H22ClN3O3S |
c1cc2cnccc2c(c1)S(=O)(=O)NCCNCCOCc3ccc(cc3)Cl |
419.925 |
['CHEMBL227381'] |
['DB07947'] |
1 |
|
|
O=S(=O)(NCCNCCOCc1ccc(Cl)cc1)c1cccc2cnccc12 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.924] |
[0.14] |
[1.15] |
[1.33] |
0 |
Structure of PKA-PKB chimera complexed with ISOQUINOLINE-5-SULFONIC ACID (2-(2-(4-CHLOROBENZYLOXY) ETHYLAMINO)ETHYL)AMIDE |
1 |
2 |
X-Ray Diffraction |
NaN; NaN |
2007-01-12 |
2.150 |
https://doi.org/10.1016/J.JMB.2007.01.004 |
Bos taurus |
0.259 |
Transferase |
Crystal Solvent Content, Vs (%): 48.73 Matthews Coefficient, Vm (Angstroms**3/Da): 2.42 Crystallization Conditions: Null |
NaN |
NaN |
soaked |
MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLTKLEFSFKDNSNLYMVMEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
351 |
4 |
NaN |
40.831 |
cAMP-Dependent Protein Kinase |
YES |
2.7.11.11 |
True |
[No] |
2.15 |
2007.0 |
PKA-PKB-1, IC50 for PKB- beta -I5S complex is 0.23uM |
P00517 |
CAMP-DEPENDENT PROTEIN KINASE |
6.77 |
IC=0.17uM |
IC50 |
= |
0.170 |
uM |
170.0 |
nM |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| IPH |
3NX8 |
3NX8_3 |
PHENOL |
C6H6O |
c1ccc(cc1)O |
94.111 |
['CHEMBL14060'] |
['DB03255'] |
2 |
|
|
Oc1ccccc1 |
[NaN, NaN, NaN] |
[N, N, N] |
[1.0, 1.0, 1.0] |
[1.0, 1.0, 1.0] |
[0.973, 0.945, 0.867] |
[0.096, 0.239, 0.186] |
[0.81, 0.87, 0.82] |
[0.55, 0.63, 0.61] |
0 |
human cAMP dependent protein kinase in complex with phenol |
3 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 5 Mm Mes, 5Mm Bistris-Propane, 75Mm Licl, 1Mm Dtt, 0.1 Mm Edta Equilibrated Against Water/Ethanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K |
2010-07-13 |
2.000 |
https://doi.org/10.1002/cmdc.201100490 |
Homo sapiens |
0.2879 |
Transferase |
Crystal Solvent Content, Vs (%): 52.38 Matthews Coefficient, Vm (Angstroms**3/Da): 2.58 Crystallization Conditions: 5 Mm Mes, 5Mm Bistris-Propane, 75Mm Licl, 1Mm Dtt, 0.1 Mm Edta Equilibrated Against Water/Ethanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.9 |
soaked |
MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIXNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
351 |
0 |
PKACA |
40.876 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No, No, No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[3.0] |
[1.0] |
[2.0] |
[A, X, F] |
[True] |
False |
True |
True |
Orthosteric, Allosteric, Allosteric |
| IPH |
6Z44 |
6Z44_2 |
PHENOL |
C6H6O |
c1ccc(cc1)O |
94.111 |
['CHEMBL14060'] |
['DB03255'] |
2 |
|
|
Oc1ccccc1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.944] |
[0.074] |
[0.71] |
[0.54] |
0 |
Crystal structure of the cAMP-dependent protein kinase A in complex with phenol |
5 |
1 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 0,2 Mm Pka In 100 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.2 Mm Mega 8 And 23 % Methanol (V/V)\n0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume\nSoaking: 100Mm pHenol In Buffer Described Above And 30% Mpd |
2020-05-22 |
1.380 |
https://doi.org/10.1002/anie.202011295 |
Cricetulus griseus |
0.1736 |
Transferase |
Crystal Solvent Content, Vs (%): 43.81 Matthews Coefficient, Vm (Angstroms**3/Da): 2.19 Crystallization Conditions: 0,2 Mm Pka In 100 Mm Mes-Bis-Tris -Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.2 Mm Mega 8 And 23 % Methanol (V/V) 0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume Soaking: 100Mm pHenol In Buffer Described Above And 30% Mpd, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.9 |
soaked |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.114 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
False |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
False |
True |
True |
Orthosteric |
| IQB |
3VQH |
3VQH_3 |
N-[2-(4-BROMOCINNAMYLAMINO)ETHYL]-5-ISOQUINOLINE SULFONAMIDE |
C20H20BrN3O2S |
c1cc2cnccc2c(c1)S(=O)(=O)NCCNC\C=C\c3ccc(cc3)Br |
446.361 |
['CHEMBL104264'] |
['DB07995'] |
1 |
|
|
O=S(=O)(NCCNC/C=C/c1ccc(Br)cc1)c1cccc2cnccc12 |
[A, B] |
[Y, Y] |
[1.0, 1.0] |
[0.5, 0.5] |
[0.943, 0.943] |
[0.16, 0.16] |
[1.86, 1.97] |
[1.97, 1.82] |
2 |
Bromine SAD partially resolves multiple binding modes for PKA inhibitor H-89 |
2 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; 10Mg/Ml Protein, 25Mm Bistris/Mes pH6.9, 50Mm Kcl, 1.5Mm Octanoyl-N-Methylglucamide, 1Mm Protein Kinase Inhibitor Peptide, 5Mm H-89 In Meoh', Vapor Diffusion, Hanging Drop, Temperature 277K |
2012-03-23 |
1.950 |
https://doi.org/10.1107/S1744309112028655 |
Homo sapiens |
0.23395 |
Transferase/Transferase Inhibitor |
Crystal Solvent Content, Vs (%): 51.70 Matthews Coefficient, Vm (Angstroms**3/Da): 2.55 Crystallization Conditions: 10Mg/Ml Protein, 25Mm Bistris/Mes pH6.9, 50Mm Kcl, 1.5Mm Octanoyl-N-Methylglucamide, 1Mm Protein Kinase Inhibitor Peptide, 5Mm H-89 In Meoh', Vapor Diffusion, Hanging Drop, Temperature 277K |
NaN |
6.9 |
co-crystallized |
MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
351 |
0 |
PKACA |
40.889 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No, No] |
1.95 |
2012.0 |
ligand is H-89, luminescence based assay |
P17612 |
CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC |
5.92 |
IC=1.2uM |
IC50 |
= |
1.200 |
uM |
1200.0 |
nM |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| IQP |
5LCU |
5LCU_3 |
1-(5-ISOQUINOLINESULFONYL)-2-METHYLPIPERAZINE |
C14H17N3O2S |
C[C@H]1CNCC[N@]1S(=O)(=O)c2cccc3c2ccnc3 |
291.369 |
['CHEMBL1233654'] |
['DB07996'] |
1 |
|
|
C[C@H]1CNCCN1S(=O)(=O)c1cccc2cnccc12 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.986] |
[0.068] |
[0.3] |
[0.54] |
0 |
Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with a S-methyl-piperazine substituted Fasudil-derivative (Ligand 01) |
5 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; Drop:\n10 Mg/Ml Pka (0.240 Mm)\n30 Mm Mbt (Mes/Bis-Tris Puffer pH 6.9)\n1 Mm Dtt\n0.1 Mm Edta\n75 Mm Licl\n0.03 Mm Mega 8\n0.07Mm Pki (Sigma: P7739)\n1.2 Mm Ligand Solved In Dmso (50 Mm Stock)\n\nReservoir: 16% Methanol\n\n0.003 Ml Drop Volume, 0.4 Ml Reservoir Volume |
2016-06-22 |
1.579 |
NaN |
Cricetulus griseus |
0.1915 |
Transferase |
Crystal Solvent Content, Vs (%): 54.34 Matthews Coefficient, Vm (Angstroms**3/Da): 2.18 Crystallization Conditions: Drop: 10 Mg/Ml Pka (0.240 Mm) 30 Mm Mbt (Mes/Bis-Tris Puffer pH 6.9) 1 Mm Dtt 0.1 Mm Edta 75 Mm Licl 0.03 Mm Mega 8 0.07Mm Pki (Sigma: P7739) 1.2 Mm Ligand Solved In Dmso (50 Mm Stock) Reservoir: 16% Methanol 0.003 Ml Drop Volume, 0.4 Ml Reservoir Volume, Vapor Diffusion, Hanging Drop, Temperature 277.15K |
NaN |
6.9 |
NaN |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.114 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| IQU |
5M0B |
5M0B_3 |
N-(2-AMINOETHYL)ISOQUINOLINE-5-SULFONAMIDE |
C11H13N3O2S |
c1cc2cnccc2c(c1)S(=O)(=O)NCCN |
251.305 |
['CHEMBL344314'] |
NaN |
2 |
|
|
NCCNS(=O)(=O)c1cccc2cnccc12 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.993] |
[0.062] |
[0.29] |
[0.43] |
0 |
Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with a short-chained N-(2-aminoethyl)isoquinoline-5-sulfonamide) Fasudil-derivative (Ligand 03) |
4 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; Drop:\n10 Mg/Ml Pka (0.240 Mm)\n30 Mm Mbt (Mes/Bis-Tris Puffer pH 6.9)\n1 Mm Dtt\n0.1 Mm Edta\n75 Mm Licl\n0.03 Mm Mega 8\n0.07Mm Pki (Sigma: P7739)\n1.2 Mm Ligand Solved In Dmso (50 Mm Stock)\n\nReservoir: 18% Methanol\n\n0.003 Ml Drop Volume, 0.4 Ml Reservoir Volume |
2016-10-04 |
1.506 |
NaN |
Cricetulus griseus |
0.1594 |
Transferase |
Crystal Solvent Content, Vs (%): 53.33 Matthews Coefficient, Vm (Angstroms**3/Da): 2.18 Crystallization Conditions: Drop: 10 Mg/Ml Pka (0.240 Mm) 30 Mm Mbt (Mes/Bis-Tris Puffer pH 6.9) 1 Mm Dtt 0.1 Mm Edta 75 Mm Licl 0.03 Mm Mega 8 0.07Mm Pki (Sigma: P7739) 1.2 Mm Ligand Solved In Dmso (50 Mm Stock) Reservoir: 18% Methanol 0.003 Ml Drop Volume, 0.4 Ml Reservoir Volume, Vapor Diffusion, Hanging Drop, Temperature 277.15K |
NaN |
6.9 |
NaN |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.114 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| IQU |
6YNB |
6YNB_3 |
N-(2-AMINOETHYL)ISOQUINOLINE-5-SULFONAMIDE |
C11H13N3O2S |
c1cc2cnccc2c(c1)S(=O)(=O)NCCN |
251.305 |
['CHEMBL344314'] |
NaN |
2 |
|
|
NCCNS(=O)(=O)c1cccc2cnccc12 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.974] |
[0.11] |
[0.29] |
[0.58] |
0 |
Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with short-chain Fasudil-derivative N-(2-aminoethyl)isoquinoline-5-sulfonamide (soaked) |
2 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; 0.24Mm Pka, 30Mm Mbt (Mes/Bis-Tris Buffer pH 6.2-6.9), 1Mm Dtt, 0.1Mm Edta, 75Mm Licl, 0.3Mm Mega 8, 0.7Mm Pki, 16%(V/V) Methanol; Soaking In Buffer Described With 0.12Mm Ligand Solved In Dmso And 30%(V/V) Mpd |
2020-04-13 |
1.720 |
https://doi.org/10.1002/cmdc.202000565 |
Cricetulus griseus |
0.2009 |
Transferase |
Crystal Solvent Content, Vs (%): 56.21 Matthews Coefficient, Vm (Angstroms**3/Da): 2.81 Crystallization Conditions: 0.24Mm Pka, 30Mm Mbt (Mes/Bis-Tris Buffer pH 6.2-6.9), 1Mm Dtt, 0.1Mm Edta, 75Mm Licl, 0.3Mm Mega 8, 0.7Mm Pki, 16%(V/V) Methanol; Soaking In Buffer Described With 0.12Mm Ligand Solved In Dmso And 30%(V/V) Mpd, pH 6.9, Vapor Diffusion, Hanging Drop, Temperature 277K |
NaN |
6.2 |
soaked |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.194 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| ISQ |
6F14 |
6F14_3 |
ISOQUINOLINE |
C9H7N |
c1ccc2cnccc2c1 |
129.159 |
['CHEMBL12315'] |
['DB04329'] |
2 |
|
|
c1ccc2cnccc2c1 |
[NaN] |
[N] |
[1.0] |
[0.84] |
[0.926] |
[0.119] |
[0.2] |
[0.29] |
0 |
Crystal structure of the cAMP-dependent protein kinase A cocrystallized with isoquinoline and PKI (5-24) |
2 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; 30 Mm Mes-Bis-Tris-Buffer, 1Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.03 Mm Mega 8, 10 Mm Isoquinoline In Dmso, 0.07 Mm Pki (5-24) And Methanol 24 % (V/V) |
2017-11-21 |
1.867 |
NaN |
Cricetulus griseus |
0.2088 |
Transferase |
Crystal Solvent Content, Vs (%): 53.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.63 Crystallization Conditions: 30 Mm Mes-Bis-Tris-Buffer, 1Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.03 Mm Mega 8, 10 Mm Isoquinoline In Dmso, 0.07 Mm Pki (5-24) And Methanol 24 % (V/V), pH 7.0, Vapor Diffusion, Hanging Drop, Temperature 277K |
NaN |
7.0 |
NaN |
MGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
351 |
0 |
PKACA |
40.839 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| ISQ |
6YPP |
6YPP_3 |
ISOQUINOLINE |
C9H7N |
c1ccc2cnccc2c1 |
129.159 |
['CHEMBL12315'] |
['DB04329'] |
2 |
|
|
c1ccc2cnccc2c1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.921] |
[0.119] |
[0.2] |
[0.28] |
0 |
Crystal structure of the cAMP-dependent protein kinase A cocrystallized with PKI (5-24). Soaking of aminofasudil and displacing it with the fragment isoquinoline. |
1 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 0,2 Mm Pka In 100 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.2 Mm Mega 8 And 23 % Methanol (V/V)\n0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume\nSoaking Of Aminofasudil: In Buffer With 10% Of Ligand In Dmso (50 Mm Stock) And 30% Mpd\nDisplacement With Isoquinoline: In Buffer With 10% Of Ligand In Dmso And 30% Mpd |
2020-04-16 |
1.750 |
NaN |
Cricetulus griseus |
0.2029 |
Transferase |
Crystal Solvent Content, Vs (%): 45.14 Matthews Coefficient, Vm (Angstroms**3/Da): 2.24 Crystallization Conditions: 0,2 Mm Pka In 100 Mm Mes-Bis-Tris -Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.2 Mm Mega 8 And 23 % Methanol (V/V) 0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume Soaking Of Aminofasudil: In Buffer With 10% Of Ligand In Dmso (50 Mm Stock) And 30% Mpd Displacement With Isoquinoline: In Buffer With 10% Of Ligand In Dmso And 30% Mpd, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.9 |
soaked |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.114 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| J0G |
6E99 |
6E99_3 |
2-[(2-aminoethyl)amino]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(pyridin-4-yl)benzamide |
C23H26N4O2 |
C[C@H](c1cccc(c1)OC)NC(=O)c2ccc(cc2NCCN)c3ccncc3 |
390.478 |
NaN |
NaN |
1 |
|
|
COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccncc3)cc2NCCN)c1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.89] |
[0.163] |
[0.7] |
[1.03] |
0 |
Crystal structure of Protein Kinase A in complex with the PKI peptide and an amino-pyridinylbenzamide based inhibitor. |
1 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; 5 To 27% Methanol |
2018-07-31 |
1.880 |
https://doi.org/10.1021/acs.jmedchem.8b01098 |
Bos taurus |
0.23 |
Transferase |
Crystal Solvent Content, Vs (%): 59.66 Matthews Coefficient, Vm (Angstroms**3/Da): 3.05 Crystallization Conditions: 5 To 27% Methanol, pH 6.6, Vapor Diffusion, Hanging Drop, Temperature 277K |
NaN |
6.6 |
co-crystallized |
MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
351 |
0 |
PKACA |
40.838 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
1.88 |
2018.0 |
[Nonstandard assay: ATP = 100 uM] ligand is compound 47 |
P00517 |
CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA |
6.00 |
IC=1.0uM |
IC50 |
= |
1.000 |
uM |
1000.0 |
nM |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| J0P |
6E9L |
6E9L_3 |
N-[(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]-4-(pyridin-4-yl)benzamide |
C21H18N2O3 |
c1cc(c2c(c1)OCCO2)CNC(=O)c3ccc(cc3)c4ccncc4 |
346.379 |
NaN |
NaN |
1 |
|
|
O=C(NCc1cccc2c1OCCO2)c1ccc(-c2ccncc2)cc1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.951] |
[0.172] |
[0.92] |
[1.17] |
0 |
Crystal structure of Protein Kinase A in complex with the PKI peptide and a pyridinylbenzamide based inhibitor |
1 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; 5 To 27% Methanol |
2018-08-01 |
2.800 |
https://doi.org/10.1021/acs.jmedchem.8b01098 |
Bos taurus |
0.271 |
Transferase/Transferase Inhibitor |
Crystal Solvent Content, Vs (%): 53.50 Matthews Coefficient, Vm (Angstroms**3/Da): 2.65 Crystallization Conditions: 5 To 27% Methanol, pH 6.6, Vapor Diffusion, Hanging Drop, Temperature 277K |
NaN |
6.6 |
co-crystallized |
MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
351 |
0 |
PKACA |
40.838 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
2.80 |
2018.0 |
[Nonstandard assay: ATP = 100 uM] ligand is compound 12 |
P00517 |
CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA |
6.04 |
IC=0.92uM |
IC50 |
= |
0.920 |
uM |
920.0 |
nM |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| J4B |
6QJ7 |
6QJ7_3 |
~{N}'-[(2~{S})-2-[3,5-bis(fluoranyl)phenyl]-2-oxidanyl-ethanoyl]-2-ethyl-3-methyl-4-oxidanyl-benzohydrazide |
C18H18F2N2O4 |
CCc1c(c(ccc1C(=O)NNC(=O)[C@H](c2cc(cc(c2)F)F)O)O)C |
364.343 |
NaN |
NaN |
1 |
|
|
CCc1c(C(=O)NNC(=O)[C@@H](O)c2cc(F)cc(F)c2)ccc(O)c1C |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.928] |
[0.088] |
[0.86] |
[1.57] |
0 |
Difluorophenyl diacylhydrazides: Potent inhibitors of Serum- and Glucocorticoid-inducible Kinase 1 (SGK1) |
1 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; 5Mm Mes, 5Mm Bis-Tris-Propane, 75Mm Licl, 1Mm Dtt, 0.1Mm Edta, 1.4Mm Pka-Peptide, 1.4Mm Mega-8, 14% Et-Oh As Well Solution |
2019-01-23 |
1.690 |
NaN |
Homo sapiens |
0.214 |
Transferase |
Crystal Solvent Content, Vs (%): 52.09 Matthews Coefficient, Vm (Angstroms**3/Da): 2.57 Crystallization Conditions: 5Mm Mes, 5Mm Bis-Tris-Propane, 75Mm Licl, 1Mm Dtt, 0.1Mm Edta, 1.4Mm Pka-Peptide, 1.4Mm Mega-8, 14% Et-Oh As Well Solution, Vapor Diffusion, Hanging Drop, Temperature 293K |
NaN |
NaN |
NaN |
MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
351 |
0 |
PKACA |
40.809 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| L15 |
2UW4 |
2UW4_3 |
2-[4-(3-METHYL-1H-PYRAZOL-4-YL)PHENYL]ETHANAMINE |
C12H15N3 |
Cc1c(c[nH]n1)c2ccc(cc2)CCN |
201.268 |
['CHEMBL228224'] |
['DB08070'] |
1 |
|
|
Cc1n[nH]cc1-c1ccc(CCN)cc1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.913] |
[0.142] |
[0.99] |
[2.34] |
0 |
Structure of PKA-PKB chimera complexed with 2-(4-(5-methyl-1H-pyrazol- 4-yl)-phenyl)-ethylamine |
1 |
2 |
X-Ray Diffraction |
NaN; NaN |
2007-03-19 |
2.000 |
https://doi.org/10.1021/JM070091B |
Bos taurus |
0.274 |
Transferase |
Crystal Solvent Content, Vs (%): 46.50 Matthews Coefficient, Vm (Angstroms**3/Da):2.32 Crystallization Conditions: Null |
NaN |
NaN |
soaked |
MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLTKLEFSFKDNSNLYMVMEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
351 |
4 |
NaN |
40.831 |
cAMP-Dependent Protein Kinase, Alpha-Catalytic Subunit |
YES |
2.7.11.11 |
True |
[No] |
2.00 |
2007.0 |
complex PKA-PKB-3, IC50=5.2+/-3.3uM |
P00517 |
CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC |
5.28 |
IC=5.2uM |
IC50 |
= |
5.200 |
uM |
5200.0 |
nM |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| L20 |
2JDS |
2JDS_3 |
(2S)-1-(1H-INDOL-3-YL)-3-{[5-(3-METHYL-1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE |
C24H23N5O |
Cc1c2cc(ccc2[nH]n1)c3cc(cnc3)OC[C@H](Cc4c[nH]c5c4cccc5)N |
397.472 |
['CHEMBL379300'] |
['DB08073'] |
3 |
|
|
Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc12 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.884] |
[0.18] |
[1.3] |
[1.67] |
0 |
Structure of cAMP-dependent protein kinase complexed with A-443654 |
1 |
2 |
X-Ray Diffraction |
NaN; NaN |
2007-01-12 |
2.000 |
https://doi.org/10.1016/J.JMB.2007.01.004 |
Bos taurus |
0.272 |
Transferase |
Crystal Solvent Content, Vs (%): 47.46 Matthews Coefficient, Vm (Angstroms**3/Da): 2.36 Crystallization Conditions: Null |
NaN |
NaN |
soaked |
MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
351 |
0 |
NaN |
40.918 |
cAMP-Dependent Protein Kinase |
NaN |
2.7.11.11 |
True |
[No] |
2.00 |
2007.0 |
Ki=160pM for PKB-alpha-L20 complex |
P00517 |
CAMP-DEPENDENT PROTEIN KINASE |
8.20 |
Ki=6.3nM |
Ki |
= |
6.300 |
nM |
6.3 |
nM |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
False |
Orthosteric |
| L20 |
2JDV |
2JDV_3 |
(2S)-1-(1H-INDOL-3-YL)-3-{[5-(3-METHYL-1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE |
C24H23N5O |
Cc1c2cc(ccc2[nH]n1)c3cc(cnc3)OC[C@H](Cc4c[nH]c5c4cccc5)N |
397.472 |
['CHEMBL379300'] |
['DB08073'] |
3 |
|
|
Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc12 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.959] |
[0.151] |
[1.29] |
[1.62] |
0 |
Structure of PKA-PKB chimera complexed with A-443654 |
1 |
2 |
X-Ray Diffraction |
NaN; NaN |
2007-01-12 |
2.080 |
https://doi.org/10.1016/J.JMB.2007.01.004 |
Bos taurus |
0.276 |
Transferase |
Crystal Solvent Content, Vs (%): 48.16 Matthews Coefficient, Vm (Angstroms**3/Da): 2.39 Crystallization Conditions: Null |
NaN |
NaN |
soaked |
MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLTKLEFSFKDNSNLYMVMEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
351 |
4 |
NaN |
40.831 |
cAMP-Dependent Protein Kinase |
YES |
2.7.11.11 |
True |
[No] |
2.08 |
2007.0 |
PKA-PKB-2, Ki=160pM for PKB-alpha-L20 complex |
P00517 |
CAMP-DEPENDENT PROTEIN KINASE |
8.20 |
Ki=6.3nM |
Ki |
= |
6.300 |
nM |
6.3 |
nM |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
False |
Orthosteric |
| L20 |
2UZU |
2UZU_3 |
(2S)-1-(1H-INDOL-3-YL)-3-{[5-(3-METHYL-1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE |
C24H23N5O |
Cc1c2cc(ccc2[nH]n1)c3cc(cnc3)OC[C@H](Cc4c[nH]c5c4cccc5)N |
397.472 |
['CHEMBL379300'] |
['DB08073'] |
3 |
|
|
Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc12 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[NaN] |
[NaN] |
[1.88] |
[2.66] |
0 |
PKA structures of indazole-pyridine series of AKT inhibitors |
1 |
2 |
X-Ray Diffraction |
NaN; NaN |
2007-05-01 |
2.400 |
https://doi.org/10.1021/JM0701019 |
Bos taurus |
0.3707 |
Transferase |
Crystal Solvent Content, Vs (%): 53.16 Matthews Coefficient, Vm (Angstroms**3/Da): 2.63 Crystallization Conditions: Null |
NaN |
NaN |
co-crystallized |
VKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKDGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
336 |
0 |
NaN |
39.216 |
cAMP-Dependent Protein Kinase, Alpha-Catalytic Subunit |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
False |
Orthosteric |
| L9L |
3L9L |
3L9L_3 |
5-[2-({(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl}amino)-1,3-thiazol-5-yl]-1,3-dihydro-2H-indol-2-one |
C21H19F3N4OS |
c1cc(ccc1C[C@@H](CNc2ncc(s2)c3ccc4c(c3)CC(=O)N4)N)C(F)(F)F |
432.462 |
['CHEMBL1081831'] |
NaN |
1 |
|
|
N[C@H](CNc1ncc(-c2ccc3c(c2)CC(=O)N3)s1)Cc1ccc(C(F)(F)F)cc1 |
[NaN, NaN] |
[Y, Y] |
[1.0, 1.0] |
[1.0, 1.0] |
[0.951, 0.953] |
[0.087, 0.091] |
[2.66, 2.63] |
[2.68, 3.03] |
0 |
Crystal structure of pka with compound 36 |
2 |
4 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; 1.0 M Licl, 20-30% Peg6K, pH 8.0, Vapor Diffusion, Hanging Drop, Temperature 277K |
2010-01-05 |
2.000 |
https://doi.org/10.1016/j.bmcl.2010.01.067 |
Homo sapiens |
0.262 |
Transferase/Transferase Inhibitor |
Crystal Solvent Content, Vs (%): 46.18 Matthews Coefficient, Vm (Angstroms**3/Da): 2.29 Crystallization Conditions: 1.0 M Licl, 20-30% Peg6K, pH 8.0, Vapor Diffusion, Hanging Drop, Temperature 277K |
NaN |
8.0 |
co-crystallized |
MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
351 |
0 |
PKACA |
40.809 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No, No] |
2.00 |
2011.0 |
compound 36; IC50=167+/-50nM |
P17612 |
CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC |
6.78 |
IC=167nM |
IC50 |
= |
167.000 |
nM |
167.0 |
nM |
[A, B] |
[1.0, 1.0] |
[1.0, 1.0] |
[0.0, 0.0] |
[A, A] |
[False, False] |
True |
True |
True |
Orthosteric; Orthosteric |
| L9M |
3L9M |
3L9M_3 |
(2S)-N~1~-[5-(3-methyl-1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)propane-1,2-diamine |
C20H22N6S |
Cc1ccc(cc1)C[C@@H](CNc2nnc(s2)c3ccc4c(c3)c(n[nH]4)C)N |
378.494 |
NaN |
NaN |
1 |
|
|
Cc1ccc(C[C@H](N)CNc2nnc(-c3ccc4[nH]nc(C)c4c3)s2)cc1 |
[NaN, NaN] |
[Y, Y] |
[1.0, 1.0] |
[1.0, 1.0] |
[0.824, 0.822] |
[0.165, 0.167] |
[3.32, 3.09] |
[2.41, 2.65] |
0 |
Crystal structure of PKAB3 (pka triple mutant V123A, L173M, Q181K) with compound 18 |
2 |
4 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; 1.0 M Licl, 20-30% Peg6K, pH 8.0, Vapor Diffusion, Hanging Drop, Temperature 277K |
2010-01-05 |
1.900 |
https://doi.org/10.1016/j.bmcl.2010.01.067 |
Homo sapiens |
0.27 |
Transferase/Transferase Inhibitor |
Crystal Solvent Content, Vs (%): 46.81 Matthews Coefficient, Vm (Angstroms**3/Da): 2.31 Crystallization Conditions: 1.0 M Licl, 20-30% Peg6K, pH 8.0, Vapor Diffusion, Hanging Drop, Temperature 277K |
NaN |
8.0 |
co-crystallized |
MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
351 |
3 |
PKACA |
40.800 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
V123A, L173M, Q181K |
2.7.11.11 |
True |
[No, No] |
1.90 |
2011.0 |
mutation V123A, L173M, Q181K; X-ray(PKAB3 mutation), binding assay(PKA WT); compound 18; IC50= 50+/- 8.7nM |
P17612 |
CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC |
7.30 |
IC=50nM |
IC50 |
= |
50.000 |
nM |
50.0 |
nM |
[A, B] |
[1.0, 1.0] |
[1.0, 1.0] |
[0.0, 0.0] |
[A, A] |
[False, False] |
True |
True |
True |
Orthosteric; Orthosteric |
| L9N |
3L9N |
3L9N_3 |
(2S)-N~1~-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)propane-1,2-diamine |
C19H20N6S |
Cc1ccc(cc1)C[C@@H](CNc2nnc(s2)c3ccc4c(c3)cn[nH]4)N |
364.467 |
NaN |
NaN |
1 |
|
|
Cc1ccc(C[C@H](N)CNc2nnc(-c3ccc4[nH]ncc4c3)s2)cc1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.874] |
[0.164] |
[3.04] |
[2.01] |
0 |
crystal structure of PKAB3 (pka triple mutant V123A, L173M, Q181K) with compound 27 |
1 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; 1.0 M Licl, \n20-30% Peg6K, pH 8.0, Vapor Diffusion, Hanging Drop, Temperature 277K |
2010-01-05 |
2.000 |
https://doi.org/10.1016/j.bmcl.2010.01.067 |
Homo sapiens |
0.257 |
Transferase/Transferase Inhibitor |
Crystal Solvent Content, Vs (%): 55.60 Matthews Coefficient, Vm (Angstroms**3/Da): 2.77 Crystallization Conditions: 1.0 M Licl, 20-30% Peg6K, pH 8.0, Vapor Diffusion, Hanging Drop, Temperature 277K |
NaN |
8.0 |
co-crystallized |
MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
351 |
3 |
PKACA |
40.800 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
V123A, L173M, Q181K |
2.7.11.11 |
True |
[No] |
2.00 |
2011.0 |
mutation V123A, L173M, Q181K; X-ray(PKAB3 mutation), binding assay(PKA WT); compound 27; IC50= 8.6+/-0.8nM |
P17612 |
CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC |
8.07 |
IC=8.6nM |
IC50 |
= |
8.600 |
nM |
8.6 |
nM |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| LL1 |
3DNE |
3DNE_3 |
3-pyridin-4-yl-1H-indazole |
C12H9N3 |
c1ccc2c(c1)c(n[nH]2)c3ccncc3 |
195.22 |
['CHEMBL1234032'] |
['DB08113'] |
1 |
|
|
c1ccc2c(-c3ccncc3)n[nH]c2c1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.964] |
[0.093] |
[2.83] |
[2.18] |
0 |
cAMP-dependent protein kinase PKA catalytic subunit with PKI-5-24 |
1 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; 15% Methanol, 75Mm Licl, 30Mm Mesbistris, 1Mm Dtt, 0.2Mm Edta, pH 6.4, Vapor Diffusion, Hanging Drop, Temperature 277K |
2008-07-02 |
2.000 |
https://doi.org/10.1002/anie.200801792 |
Bos taurus |
0.23037 |
Transferase/Transferase Inhibitor |
Crystal Solvent Content, Vs (%): 51.80 Matthews Coefficient, Vm (Angstroms**3/Da): 2.55 Crystallization Conditions: 15% Methanol, 75Mm Licl, 30Mm Mesbistris, 1Mm Dtt, 0.2Mm Edta, pH 6.4, Vapor Diffusion, Hanging Drop, Temperature 277K |
NaN |
6.4 |
soaked |
GNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKDGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
350 |
0 |
NaN |
40.707 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
2.00 |
2009.0 |
ligand A |
P00517 |
CAMP-DEPENDENT PROTEIN KINASE |
5.22 |
Ki=6uM |
Ki |
= |
6.000 |
uM |
6000.0 |
nM |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| LL2 |
3DND |
3DND_3 |
5-benzyl-1,3-thiazol-2-amine |
C10H10N2S |
c1ccc(cc1)Cc2cnc(s2)N |
190.265 |
['CHEMBL1234033'] |
['DB08114'] |
1 |
|
|
Nc1ncc(Cc2ccccc2)s1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.812] |
[0.222] |
[2.1] |
[2.2] |
0 |
cAMP-dependent protein kinase PKA catalytic subunit with PKI-5-24 |
1 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; 75Mm Licl, 30Mm Mesbistris, 1Mm Dtt, 0.2Mm Edta, pH 6.5, 15% Methanol, pH 6.4, Vapor Diffusion, Hanging Drop, Temperature 277K |
2008-07-02 |
2.260 |
https://doi.org/10.1002/anie.200801792 |
Bos taurus |
0.25324 |
Transferase/Transferase Inhibitor |
Crystal Solvent Content, Vs (%): 53.50 Matthews Coefficient, Vm (Angstroms**3/Da): 2.65 Crystallization Conditions: 75Mm Licl, 30Mm Mesbistris, 1Mm Dtt, 0.2Mm Edta, pH 6.5, 15% Methanol, pH 6.4, Vapor Diffusion, Hanging Drop, Temperature 277K |
NaN |
6.5 |
soaked |
GNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKDGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
350 |
0 |
NaN |
40.707 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
2.26 |
2009.0 |
ligand B |
P00517 |
CAMP-DEPENDENT PROTEIN KINASE |
4.80 |
Ki=16uM |
Ki |
= |
16.000 |
uM |
16000.0 |
nM |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| LQ2 |
6SOX |
6SOX_2 |
4-aminocarbonylbenzoic acid |
C8H7NO3 |
c1cc(ccc1C(=O)N)C(=O)O |
165.146 |
['CHEMBL335258'] |
NaN |
1 |
|
|
NC(=O)c1ccc(C(=O)O)cc1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.893] |
[0.127] |
[0.42] |
[0.28] |
0 |
Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with 4-carbamoylbenzoic acid |
5 |
1 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 100 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.03 Mega 8 And 23 % Methanol (V/V)0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume |
2019-08-30 |
1.380 |
https://doi.org/10.1002/anie.202011295 |
Cricetulus griseus |
0.1676 |
Transferase |
Crystal Solvent Content, Vs (%): 44.08 Matthews Coefficient, Vm (Angstroms**3/Da): 2.20 Crystallization Conditions: 100 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.03 Mega 8 And 23 % Methanol (V/V)0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.9 |
soaked |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.114 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
False |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| LR5 |
6SPS |
6SPS_4 |
4-(trifluoromethyl)benzamide |
C8H6F3NO |
c1cc(ccc1C(=O)N)C(F)(F)F |
189.135 |
['CHEMBL4065573'] |
NaN |
1 |
|
|
NC(=O)c1ccc(C(F)(F)F)cc1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.954] |
[0.069] |
[0.16] |
[0.46] |
0 |
Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with 4-(trifluoromethyl)benzamide |
3 |
1 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 100 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.03 Mega 8 And 23 % Methanol (V/V)0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume |
2019-09-02 |
1.650 |
https://doi.org/10.1002/anie.202011295 |
Cricetulus griseus |
0.2225 |
Transferase |
Crystal Solvent Content, Vs (%): 43.80 Matthews Coefficient, Vm (Angstroms**3/Da): 2.19 Crystallization Conditions: 100 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.03 Mega 8 And 23 % Methanol (V/V)0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.9 |
soaked |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.114 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
False |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| LR8 |
6SPY |
6SPY_2 |
6-morpholin-4-ylpyridine-3-carboxamide |
C10H13N3O2 |
c1cc(ncc1C(=O)N)N2CCOCC2 |
207.229 |
['CHEMBL1720183'] |
NaN |
1 |
|
|
NC(=O)c1ccc(N2CCOCC2)nc1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.937] |
[0.087] |
[0.39] |
[0.5] |
0 |
Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with 6-(morpholin-4-yl)pyridine-3-carboxamide |
3 |
1 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 100 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.03 Mega 8 And 23 % Methanol (V/V)0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume |
2019-09-03 |
1.600 |
https://doi.org/10.1002/anie.202011295 |
Cricetulus griseus |
0.1821 |
Transferase |
Crystal Solvent Content, Vs (%): 43.67 Matthews Coefficient, Vm (Angstroms**3/Da): 2.18 Crystallization Conditions: 100 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.03 Mega 8 And 23 % Methanol (V/V)0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.9 |
soaked |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.114 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
False |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| LRT |
6SQ1 |
6SQ1_3 |
5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-amine |
C14H18N4O2S |
c1cc2c(ccnc2N)c(c1)S(=O)(=O)N3CCCNCC3 |
306.383 |
['CHEMBL1667963'] |
NaN |
3 |
|
|
Nc1nccc2c(S(=O)(=O)N3CCCNCC3)cccc12 |
[A, B] |
[Y, Y] |
[1.0, 1.0] |
[0.48, 0.52] |
[0.981, 0.981] |
[0.085, 0.085] |
[0.16, 0.18] |
[0.65, 0.51] |
2 |
Crystal structure of cAMP-dependent Protein Kinase A (CHO PKA) in complex with Aminofasudil |
5 |
1 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 100 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.03 Mega 8 And 23 % Methanol (V/V)0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume |
2019-09-03 |
1.490 |
NaN |
Cricetulus griseus |
0.1772 |
Transferase |
Crystal Solvent Content, Vs (%): 44.36 Matthews Coefficient, Vm (Angstroms**3/Da): 2.21 Crystallization Conditions: 100 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.03 Mega 8 And 23 % Methanol (V/V)0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.9 |
NaN |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.114 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
False |
[No, No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| LRT |
6Y2U |
6Y2U_3 |
5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-amine |
C14H18N4O2S |
c1cc2c(ccnc2N)c(c1)S(=O)(=O)N3CCCNCC3 |
306.383 |
['CHEMBL1667963'] |
NaN |
3 |
|
|
Nc1nccc2c(S(=O)(=O)N3CCCNCC3)cccc12 |
[A, B] |
[Y, Y] |
[1.0, 1.0] |
[0.5, 0.5] |
[0.953, 0.953] |
[0.11, 0.11] |
[0.18, 0.17] |
[0.46, 0.38] |
2 |
Crystal structure of the cAMP-dependent protein kinase A cocrystallized with aminofasudil and PKI (5-24) |
1 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; 100 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.2 Mega8, 5 Mm Aminofasudil (In Dmso), 0.5 Mm Pki (5-24) And 18-23 % Methanol (V/V)0.004 Ml Drop Volume, 0.5 Ml Reservoir Volume |
2020-02-17 |
1.930 |
NaN |
Cricetulus griseus |
0.2215 |
Transferase |
Crystal Solvent Content, Vs (%): 52.70 Matthews Coefficient, Vm (Angstroms**3/Da): 2.72 Crystallization Conditions: 100 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.2 Mega8, 5 Mm Aminofasudil (In Dmso), 0.5 Mm Pki (5-24) And 18-23 % Methanol (V/V)0.004 Ml Drop Volume, 0.5 Ml Reservoir Volume, pH 6.9, Vapor Diffusion, Hanging Drop, Temperature 277K |
NaN |
6.9 |
NaN |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.114 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No, No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| LRT |
6YNT |
6YNT_5 |
5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-amine |
C14H18N4O2S |
c1cc2c(ccnc2N)c(c1)S(=O)(=O)N3CCCNCC3 |
306.383 |
['CHEMBL1667963'] |
NaN |
3 |
|
|
Nc1nccc2c(S(=O)(=O)N3CCCNCC3)cccc12 |
[NaN] |
[Y] |
[1.0] |
[0.739] |
[0.854] |
[0.175] |
[0.37] |
[0.73] |
0 |
Crystal structure of the cAMP-dependent protein kinase A in complex with aminofasudil and PKI (5-24) |
6 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; 0.2 Mm Pka , 100 Mm Mbt (Mes/Bis-Tris Puffer pH 6.9), 1 Mm Dtt, 0.1 Mm Edta, 75 Mm Licl, 0.2 Mm Mega8, 0.5 Mm Pki, 16-23% (V/V) Methanol. Soaking In Buffer With 10% (V/V) Of Aminofasudil (50Mm Stock) In Dmso And 30% (V/V) Mpd |
2020-04-14 |
1.520 |
https://doi.org/10.1002/cmdc.202000565 |
Cricetulus griseus |
0.1914 |
Transferase |
Crystal Solvent Content, Vs (%): 53.49 Matthews Coefficient, Vm (Angstroms**3/Da): 2.64 Crystallization Conditions: 0.2 Mm Pka , 100 Mm Mbt (Mes/Bis-Tris Puffer pH 6.9), 1 Mm Dtt, 0.1 Mm Edta, 75 Mm Licl, 0.2 Mm Mega8, 0.5 Mm Pki, 16-23% (V/V) Methanol. Soaking In Buffer With 10% (V/ V) Of Aminofasudil (50Mm Stock) In Dmso And 30% (V/V) Mpd, Vapor Diffusion, Hanging Drop, Temperature 277K |
NaN |
6.9 |
soaked |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.114 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| M01 |
2VNW |
2VNW_3 |
1-[1-(9H-purin-6-yl)piperidin-4-yl]methanamine |
C11H16N6 |
c1[nH]c2c(n1)c(ncn2)N3CCC(CC3)CN |
232.285 |
['CHEMBL259356'] |
NaN |
1 |
|
|
NCC1CCN(c2ncnc3[nH]cnc23)CC1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.958] |
[0.113] |
[1.2] |
[1.02] |
0 |
Structure of PKA-PKB chimera complexed with (1-(9H-Purin-6-yl) piperidin-4-yl)methanamine |
1 |
2 |
X-Ray Diffraction |
NaN; NaN |
2008-02-08 |
2.090 |
https://doi.org/10.1021/JM701437D |
Bos taurus |
0.247 |
Transferase |
Crystal Solvent Content, Vs (%): 46.26 Matthews Coefficient, Vm (Angstroms**3/Da): 2.31 Crystallization Conditions: Null |
NaN |
NaN |
soaked |
MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLTKLEFSFKDNSNLYMVMEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
351 |
4 |
NaN |
40.911 |
cAMP-Dependent Protein Kinase, Alpha-Catalytic Subunit |
YES |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| M02 |
2VNY |
2VNY_3 |
1-(9H-purin-6-yl)piperidin-4-amine |
C10H14N6 |
c1[nH]c2c(n1)c(ncn2)N3CCC(CC3)N |
218.258 |
['CHEMBL261260'] |
NaN |
1 |
|
|
NC1CCN(c2ncnc3[nH]cnc23)CC1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.926] |
[0.108] |
[1.2] |
[1.21] |
0 |
Structure of PKA-PKB chimera complexed with (1-(9H-Purin-6-yl) piperidin-4-yl)amine |
1 |
2 |
X-Ray Diffraction |
NaN; NaN |
2008-02-08 |
1.960 |
https://doi.org/10.1021/JM701437D |
Bos taurus |
0.292 |
Transferase |
Crystal Solvent Content, Vs (%): 46.20 Matthews Coefficient, Vm (Angstroms**3/Da): 2.30 Crystallization Conditions: Null |
NaN |
NaN |
soaked |
MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLTKLEFSFKDNSNLYMVMEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
351 |
4 |
NaN |
40.911 |
cAMP-Dependent Protein Kinase, Alpha-Catalytic Subunit |
YES |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| M03 |
2VO0 |
2VO0_6 |
1-[4-(4-chlorophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine |
C18H20ClN5 |
c1cc(ccc1C2(CCN(CC2)c3c4cc[nH]c4ncn3)CN)Cl |
341.838 |
['CHEMBL406863'] |
['DB08148'] |
1 |
|
|
NCC1(c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 |
[NaN, NaN] |
[Y, Y] |
[1.0, 1.0] |
[1.0, 1.0] |
[0.941, 0.978] |
[0.108, 0.084] |
[0.89, 0.83] |
[0.85, 0.97] |
0 |
Structure of PKA-PKB chimera complexed with C-(4-(4-Chlorophenyl)-1-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)piperidin-4-yl)methylamine |
6 |
2 |
X-Ray Diffraction |
NaN; NaN |
2008-02-08 |
1.940 |
https://doi.org/10.1021/JM701437D |
Bos taurus |
0.216 |
Transferase |
Crystal Solvent Content, Vs (%): 51.22 Matthews Coefficient, Vm (Angstroms**3/Da): 2.18 Crystallization Conditions: Null |
NaN |
NaN |
soaked |
MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLTKLEFSFKDNSNLYMVMEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
351 |
4 |
NaN |
40.911 |
cAMP-Dependent Protein Kinase, Alpha-Catalytic Subunitprote |
YES |
2.7.11.11 |
True |
[No, No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[2.0] |
[1.0] |
[1.0] |
[A, X] |
[True] |
True |
True |
True |
Orthosteric, Allosteric |
| M04 |
2VO3 |
2VO3_4 |
1-[4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine |
C19H22ClN5 |
c1cc(ccc1CC2(CCN(CC2)c3c4cc[nH]c4ncn3)CN)Cl |
355.864 |
['CHEMBL260000'] |
['DB08149'] |
1 |
|
|
NCC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.958] |
[0.129] |
[0.89] |
[0.94] |
0 |
Structure of PKA-PKB chimera complexed with C-(4-(4-Chlorophenyl)-1-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)piperidin-4-yl)methylamine |
2 |
2 |
X-Ray Diffraction |
NaN; NaN |
2008-02-08 |
1.980 |
https://doi.org/10.1021/JM701437D |
Bos taurus |
0.246 |
Transferase |
Crystal Solvent Content, Vs (%): 47.18 Matthews Coefficient, Vm (Angstroms**3/Da): 2.35 Crystallization Conditions: Null |
NaN |
NaN |
soaked |
MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLTKLEFSFKDNSNLYMVMEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
351 |
4 |
NaN |
40.911 |
cAMP-Dependent Protein Kinase, Alpha-Catalytic Subunit |
YES |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| M05 |
2VO6 |
2VO6_4 |
4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-aminium |
C18H21ClN5 |
c1cc(ccc1CC2(CCN(CC2)c3c4cc[nH]c4ncn3)[NH3+])Cl |
342.846 |
NaN |
['DB08150'] |
2 |
|
|
NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.968] |
[0.115] |
[0.9] |
[0.89] |
0 |
Structure of PKA-PKB chimera complexed with 4-(4-Chlorobenzyl)-1-(7H- pyrrolo(2,3-d)pyrimidin-4-yl)piperidin-4-ylamine |
2 |
2 |
X-Ray Diffraction |
NaN; NaN |
2008-02-08 |
1.970 |
https://doi.org/10.1021/JM701437D |
Bos taurus |
0.229 |
Transferase |
Crystal Solvent Content, Vs (%): 45.17 Matthews Coefficient, Vm (Angstroms**3/Da): 2.26 Crystallization Conditions: Null |
NaN |
NaN |
soaked |
MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLTKLEFSFKDNSNLYMVMEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
351 |
4 |
NaN |
40.911 |
cAMP-Dependent Protein Kinase, Alpha-Catalytic Subunit |
YES |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[True] |
False |
True |
True |
Orthosteric |
| M05 |
2VO7 |
2VO7_3 |
4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-aminium |
C18H21ClN5 |
c1cc(ccc1CC2(CCN(CC2)c3c4cc[nH]c4ncn3)[NH3+])Cl |
342.846 |
NaN |
['DB08150'] |
2 |
|
|
NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 |
[NaN, NaN] |
[Y, Y] |
[1.0, 1.0] |
[1.0, 1.0] |
[0.669, 0.9] |
[0.259, 0.126] |
[0.79, 1.05] |
[1.09, 0.89] |
0 |
Structure of PKA complexed with 4-(4-Chlorobenzyl)-1-(7H-pyrrolo(2,3- d)pyrimidin-4-yl)piperidin-4-ylamine |
2 |
2 |
X-Ray Diffraction |
NaN; NaN |
2008-02-08 |
1.980 |
https://doi.org/10.1021/JM701437D |
Bos taurus |
0.241 |
Transferase |
Crystal Solvent Content, Vs (%): 46.89 Matthews Coefficient, Vm (Angstroms**3/Da): 2.33 Crystallization Conditions: Null |
NaN |
NaN |
soaked |
MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
351 |
0 |
NaN |
40.838 |
cAMP-Dependent Protein Kinase, Alpha-Catalytic Subunit |
NaN |
2.7.11.11 |
True |
[No, No] |
1.98 |
2008.0 |
IC50=168+/-36nM |
P00517 |
CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC |
6.77 |
IC=168nM |
IC50 |
= |
168.000 |
nM |
168.0 |
nM |
[A] |
[2.0] |
[1.0] |
[1.0] |
[X, A] |
[True] |
False |
True |
True |
Allosteric, Orthosteric |
| M77 |
2GNI |
2GNI_3 |
5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE |
C14H17N3O2S |
c1cc2cnccc2c(c1)S(=O)(=O)N3CCCNCC3 |
291.369 |
['CHEMBL38380'] |
['DB08162'] |
10 |
|
|
O=S(=O)(c1cccc2cnccc12)N1CCCNCC1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.966] |
[0.136] |
[1.44] |
[1.87] |
0 |
PKA fivefold mutant model of Rho-kinase with inhibitor Fasudil (HA1077) |
1 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; Methanol, Licl, Mesbistris, Edta, Dtt, Mega8, pH 6.5, Vapor Diffusion, Hanging Drop, Temperature 278K |
2006-04-10 |
2.270 |
https://doi.org/10.1074/jbc.M512374200 |
Bos taurus |
0.26817 |
Transferase/Transferase Inhibitor |
Crystal Solvent Content, Vs (%): 52.02 Matthews Coefficient, Vm (Angstroms**3/Da): 2.56 Crystallization Conditions: Methanol, Licl, Mesbistris, Edta, Dtt, Mega8, pH 6.5, Vapor Diffusion, Hanging Drop, Temperature 278K |
NaN |
6.5 |
co-crystallized |
GNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTIGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYMPGGDMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIKVADFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
350 |
8 |
PKACA |
40.775 |
cAMP-Dependent Protein Kinase, Alpha-Catalytic Subunit |
L49I, V123M, E127D, Q181K, T183A |
2.7.11.11 |
True |
[No] |
2.27 |
2006.0 |
NaN |
P00517 |
CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC |
5.64 |
IC=2.28uM |
IC50 |
= |
2.280 |
uM |
2280.0 |
nM |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| M77 |
5LCP |
5LCP_3 |
5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE |
C14H17N3O2S |
c1cc2cnccc2c(c1)S(=O)(=O)N3CCCNCC3 |
291.369 |
['CHEMBL38380'] |
['DB08162'] |
10 |
|
|
O=S(=O)(c1cccc2cnccc12)N1CCCNCC1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.985] |
[0.08] |
[0.27] |
[0.65] |
0 |
Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with Fasudil (M77) |
7 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; Drop:\n10 Mg/Ml Pka (0.240 Mm)\n30 Mm Mbt (Mes/Bis-Tris Puffer pH 6.9)\n1 Mm Dtt\n0.1 Mm Edta\n75 Mm Licl\n0.03 Mm Mega 8\n0.07Mm Pki (Sigma: P7739)\n1.2 Mm Ligand Solved In Dmso (50 Mm Stock)\n\nReservoir: 18% Methanol\n\n0.003 Ml Drop Volume, 0.4 Ml Reservoir Volume |
2016-06-22 |
1.433 |
NaN |
Cricetulus griseus |
0.1659 |
Transferase |
Crystal Solvent Content, Vs (%): 54.12 Matthews Coefficient, Vm (Angstroms**3/Da): 2.15 Crystallization Conditions: Drop: 10 Mg/Ml Pka (0.240 Mm) 30 Mm Mbt (Mes/Bis-Tris Puffer pH 6.9) 1 Mm Dtt 0.1 Mm Edta 75 Mm Licl 0.03 Mm Mega 8 0.07Mm Pki (Sigma: P7739) 1.2 Mm Ligand Solved In Dmso (50 Mm Stock) Reservoir: 18% Methanol 0.003 Ml Drop Volume, 0.4 Ml Reservoir Volume, Vapor Diffusion, Hanging Drop, Temperature 277.15K |
NaN |
6.9 |
NaN |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.114 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| M77 |
5NW8 |
5NW8_4 |
5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE |
C14H17N3O2S |
c1cc2cnccc2c(c1)S(=O)(=O)N3CCCNCC3 |
291.369 |
['CHEMBL38380'] |
['DB08162'] |
10 |
|
|
O=S(=O)(c1cccc2cnccc12)N1CCCNCC1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.969] |
[0.125] |
[0.28] |
[0.51] |
0 |
Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp032 and Fasudil |
3 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 5 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Fasudil X Hcl, 16 % V/V Methanol/Water In Reservoir |
2017-05-05 |
2.086 |
https://doi.org/10.1021/acsomega.8b02364 |
Cricetulus griseus |
0.2118 |
Transferase |
Crystal Solvent Content, Vs (%): 51.96 Matthews Coefficient, Vm (Angstroms**3/Da): 2.56 Crystallization Conditions: 5 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Fasudil X Hcl, 16 % V/V Methanol/Water In Reservoir, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277.15K |
NaN |
6.9 |
co-crystallized |
MGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
351 |
0 |
PKACA |
40.999 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| M77 |
5O0E |
5O0E_3 |
5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE |
C14H17N3O2S |
c1cc2cnccc2c(c1)S(=O)(=O)N3CCCNCC3 |
291.369 |
['CHEMBL38380'] |
['DB08162'] |
10 |
|
|
O=S(=O)(c1cccc2cnccc12)N1CCCNCC1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.995] |
[0.082] |
[0.25] |
[0.51] |
0 |
Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp120 and Fasudil |
2 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 5 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Fasudil X Hcl, 20 % V/V Methanol/Water In Reservoir |
2017-05-16 |
1.500 |
https://doi.org/10.1021/acsomega.8b02364 |
Cricetulus griseus |
0.1699 |
Transferase |
Crystal Solvent Content, Vs (%): 56.82 Matthews Coefficient, Vm (Angstroms**3/Da): 2.85 Crystallization Conditions: 5 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Fasudil X Hcl, 20 % V/V Methanol/Water In Reservoir, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277.15K |
NaN |
6.9 |
co-crystallized |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.194 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| M77 |
5OK3 |
5OK3_3 |
5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE |
C14H17N3O2S |
c1cc2cnccc2c(c1)S(=O)(=O)N3CCCNCC3 |
291.369 |
['CHEMBL38380'] |
['DB08162'] |
10 |
|
|
O=S(=O)(c1cccc2cnccc12)N1CCCNCC1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.982] |
[0.074] |
[0.23] |
[0.47] |
0 |
Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp241 and Fasudil |
1 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 5 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride,1 Mm Dtt, 0.1 Mm Sodium Edta, 0,25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Fasudil X Hcl, 20 % V/V Methanol/Water In Reservoir |
2017-07-25 |
1.588 |
https://doi.org/10.1002/cmdc.201800779 |
Cricetulus griseus |
0.1716 |
Transferase |
Crystal Solvent Content, Vs (%): 57.64 Matthews Coefficient, Vm (Angstroms**3/Da): 2.90 Crystallization Conditions: 5 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride,1 Mm Dtt, 0.1 Mm Sodium Edta, 0,25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Fasudil X Hcl, 20 % V/V Methanol/Water In Reservoir, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277.15K |
NaN |
6.9 |
co-crystallized |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.194 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| M77 |
6EM2 |
6EM2_2 |
5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE |
C14H17N3O2S |
c1cc2cnccc2c(c1)S(=O)(=O)N3CCCNCC3 |
291.369 |
['CHEMBL38380'] |
['DB08162'] |
10 |
|
|
O=S(=O)(c1cccc2cnccc12)N1CCCNCC1 |
[NaN] |
[Y] |
[1.0] |
[0.85] |
[0.962] |
[0.082] |
[0.51] |
[0.65] |
0 |
Crystal structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with Fasudil |
2 |
1 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 100 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 23% V/V Methanol/Water In Reservoir |
2017-10-01 |
1.300 |
https://doi.org/10.1021/acsomega.8b02364 |
Cricetulus griseus |
0.1525 |
Transferase |
Crystal Solvent Content, Vs (%): 47.83 Matthews Coefficient, Vm (Angstroms**3/Da): 2.36 Crystallization Conditions: 100 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 23% V/V Methanol/Water In Reservoir, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277.15K |
NaN |
6.9 |
soaked |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.194 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
False |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| M77 |
6ERW |
6ERW_3 |
5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE |
C14H17N3O2S |
c1cc2cnccc2c(c1)S(=O)(=O)N3CCCNCC3 |
291.369 |
['CHEMBL38380'] |
['DB08162'] |
10 |
|
|
O=S(=O)(c1cccc2cnccc12)N1CCCNCC1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.959] |
[0.099] |
[0.24] |
[0.41] |
0 |
Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp013 and Fasudil |
2 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 100 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Fasudil, 20% V/V Methanol/Water In Reservoir |
2017-10-19 |
1.890 |
https://doi.org/10.1021/acsomega.8b02364 |
Cricetulus griseus |
0.2292 |
Transferase |
Crystal Solvent Content, Vs (%): 57.25 Matthews Coefficient, Vm (Angstroms**3/Da): 2.88 Crystallization Conditions: 100 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Fasudil, 20% V/V Methanol/Water In Reservoir, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277.15K |
NaN |
6.9 |
co-crystallized |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.194 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| M77 |
6I2A |
6I2A_3 |
5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE |
C14H17N3O2S |
c1cc2cnccc2c(c1)S(=O)(=O)N3CCCNCC3 |
291.369 |
['CHEMBL38380'] |
['DB08162'] |
10 |
|
|
O=S(=O)(c1cccc2cnccc12)N1CCCNCC1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.975] |
[0.082] |
[0.34] |
[0.71] |
0 |
Crystal Structure of the Protein-Kinase A catalytic subunit from Cricetulus Griseus in complex with compounds RKp153 and Fasudil |
2 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 100 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Fasudil, 23% V/V Methanol/Water In Reservoir |
2018-11-01 |
1.750 |
https://doi.org/10.1021/acsomega.8b02364 |
Cricetulus griseus |
0.2068 |
Transferase |
Crystal Solvent Content, Vs (%): 58.15 Matthews Coefficient, Vm (Angstroms**3/Da): 2.94 Crystallization Conditions: 100 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Fasudil, 23% V/V Methanol/Water In Reservoir, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277.15K |
NaN |
6.9 |
co-crystallized |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.194 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| M77 |
6I2C |
6I2C_3 |
5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE |
C14H17N3O2S |
c1cc2cnccc2c(c1)S(=O)(=O)N3CCCNCC3 |
291.369 |
['CHEMBL38380'] |
['DB08162'] |
10 |
|
|
O=S(=O)(c1cccc2cnccc12)N1CCCNCC1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.959] |
[0.122] |
[0.42] |
[0.64] |
0 |
Crystal Structure of the Protein-Kinase A catalytic subunit from Cricetulus Griseus in complex with compounds RKp182 and Fasudil |
2 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 100 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Fasudil, 16% V/V Methanol/Water In Reservoir |
2018-11-01 |
1.820 |
https://doi.org/10.1021/acsomega.8b02364 |
Cricetulus griseus |
0.2211 |
Transferase |
Crystal Solvent Content, Vs (%): 51.74 Matthews Coefficient, Vm (Angstroms**3/Da): 2.55 Crystallization Conditions: 100 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Fasudil, 16% V/V Methanol/Water In Reservoir, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277.15K |
RIP B 101 |
6.9 |
co-crystallized |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.194 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| M77 |
6YNA |
6YNA_4 |
5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE |
C14H17N3O2S |
c1cc2cnccc2c(c1)S(=O)(=O)N3CCCNCC3 |
291.369 |
['CHEMBL38380'] |
['DB08162'] |
10 |
|
|
O=S(=O)(c1cccc2cnccc12)N1CCCNCC1 |
[A] |
[Y] |
[1.0] |
[0.76] |
[0.947] |
[0.1] |
[0.28] |
[0.66] |
1 |
Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with Fasudil (M77, soaked) |
2 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; 0.24Mm Pka, 30Mm Mes-Bis-Tris-Buffer pH 6.2-6.9, 1Mm Dtt, 0.1Mm Edta, 75Mm Licl, 0.3Mm Mega 8, 0.7Mm Pki, 16%(V/V) Methanol; Soaking In Buffer Described With 0.12Mm Ligand Solved In Dmso And 30%(V/V) Mpd |
2020-04-13 |
1.470 |
https://doi.org/10.1002/cmdc.202000565 |
Cricetulus griseus |
0.189 |
Transferase |
Crystal Solvent Content, Vs (%): 56.10 Matthews Coefficient, Vm (Angstroms**3/Da): 2.80 Crystallization Conditions: 0.24Mm Pka, 30Mm Mes-Bis-Tris-Buffer pH 6.2-6.9, 1Mm Dtt, 0.1Mm Edta, 75Mm Licl, 0.3Mm Mega 8, 0.7Mm Pki, 16%(V/V) Methanol; Soaking In Buffer Described With 0.12Mm Ligand Solved In Dmso And 30%(V/V) Mpd, pH 6.9, Vapor Diffusion, Hanging Drop, Temperature 277K |
NaN |
6.2 |
soaked |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.194 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| NCA |
5N3H |
5N3H_2 |
NICOTINAMIDE |
C6H6N2O |
c1cc(cnc1)C(=O)N |
122.125 |
['CHEMBL1140'] |
['DB02701'] |
1 |
|
|
NC(=O)c1cccnc1 |
[NaN] |
[N] |
[1.0] |
[1.0] |
[0.915] |
[0.098] |
[0.23] |
[0.35] |
0 |
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule pyridine-3-carboxamide |
4 |
1 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol |
2017-02-08 |
1.360 |
https://doi.org/10.1002/anie.202011295 |
Cricetulus griseus |
0.1742 |
Transferase |
Crystal Solvent Content, Vs (%): 45.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.22 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.9 |
soaked |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.194 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
False |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| NPO |
6Z08 |
6Z08_2 |
P-NITROPHENOL |
C6H5NO3 |
c1cc(ccc1[N+](=O)[O-])O |
139.109 |
['CHEMBL14130'] |
['DB04417'] |
1 |
|
|
O=[N+]([O-])c1ccc(O)cc1 |
[NaN] |
[Y] |
[1.0] |
[0.95] |
[0.923] |
[0.103] |
[0.23] |
[0.48] |
0 |
Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with 4-Nitrophenol |
1 |
1 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 100 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.2 Mm Mega 8 And 23 % Methanol (V/V) 0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume\nSoaking Of 4-Nitrophenol (10% (V/V) In Dmso) In Buffer (60% (V/V)) And Mpd (30% (V/V)). |
2020-05-08 |
1.490 |
https://doi.org/10.1002/anie.202011295 |
Cricetulus griseus |
0.1853 |
Transferase |
Crystal Solvent Content, Vs (%): 43.61 Matthews Coefficient, Vm (Angstroms**3/Da): 2.18 Crystallization Conditions: 100 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.2 Mm Mega 8 And 23 % Methanol (V/V) 0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume Soaking Of 4-Nitrophenol (10% (V/V) In Dmso) In Buffer (60% (V/V)) And Mpd (30% (V/V))., pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.9 |
soaked |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.114 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
False |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| NTN |
6ZN0 |
6ZN0_4 |
ISONICOTINAMIDINE |
C6H7N3 |
c1cnccc1C(=N)N |
121.14 |
NaN |
NaN |
1 |
|
|
N=C(N)c1ccncc1 |
[NaN, NaN] |
[Y, Y] |
[1.0, 1.0] |
[1.0, 1.0] |
[0.922, 0.828] |
[0.094, 0.2] |
[1.03, 0.12] |
[0.7, 0.22] |
0 |
Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with isonicotinamidine |
5 |
1 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 0,2 Mm Pka In 100 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.2 Mm Mega 8 And 23 % Methanol (V/V)\n0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume |
2020-07-06 |
1.590 |
https://doi.org/10.1002/anie.202011295 |
Cricetulus griseus |
0.1861 |
Transferase |
Crystal Solvent Content, Vs (%): 43.84 Matthews Coefficient, Vm (Angstroms**3/Da): 2.19 Crystallization Conditions: 0,2 Mm Pka In 100 Mm Mes-Bis-Tris -Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.2 Mm Mega 8 And 23 % Methanol (V/V) 0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.9 |
soaked |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.114 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
False |
[No, No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[2.0] |
[1.0] |
[1.0] |
[A, X] |
[True] |
True |
True |
True |
Orthosteric, Allosteric |
| NU3 |
4C35 |
4C35_3 |
2-(4-hydroxyphenyl)-1H-benzimidazole-4-carboxamide |
C14H11N3O2 |
c1cc(c2c(c1)[nH]c(n2)c3ccc(cc3)O)C(=O)N |
253.256 |
['CHEMBL131719'] |
NaN |
1 |
|
|
NC(=O)c1cccc2[nH]c(-c3ccc(O)cc3)nc12 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.984] |
[0.096] |
[0.85] |
[0.81] |
0 |
PKA-S6K1 Chimera with compound 1 (NU1085) bound |
2 |
2 |
X-Ray Diffraction |
NaN; 18 Mg/Ml Protein In 25Mm Mes-Bis-Tris pH 6.5, 75Mm Licl, 0.1Mm Edta, 1Mm Mega-8, 1Mm Dtt And 1Mm Pki Peptide Mixed 1:1 With 8-16% Aqueous Methanol |
2013-08-21 |
2.190 |
https://doi.org/10.18632/oncotarget.1255 |
Bos taurus |
0.2401 |
Transferase/Inhibitor |
Crystal Solvent Content, Vs (%): 51.20 Matthews Coefficient, Vm (Angstroms**3/Da): 2.50 Crystallization Conditions: 18 Mg/Ml Protein In 25Mm Mes-Bis-Tris pH 6.5, 75Mm Licl, 0.1Mm Edta, 1Mm Mega-8, 1Mm Dtt And 1Mm Pki Peptide Mixed 1:1 With 8-16% Aqueous Methanol, pH 6.4 |
NaN |
6.5 |
soaked |
MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSYGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVLEYLPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
351 |
5 |
NaN |
41.029 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
YES |
2.7.11.11 |
True |
[No] |
2.19 |
2013.0 |
IC50 = 0.56 +/- 0.05 uM (AlphaScreen kinase assay) |
P00517 |
CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC |
6.25 |
IC=0.56uM |
IC50 |
= |
0.560 |
uM |
560.0 |
nM |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A+B] |
[False] |
True |
True |
True |
Orthosteric |
| NVV |
4UJ2 |
4UJ2_3 |
7-[(3S,4R)-4-(3-iodanylphenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one |
C19H16IN3O2 |
c1cc(cc(c1)I)C(=O)[C@H]2CNC[C@@H]2c3ccc4c(c3)N=CNC4=O |
445.254 |
NaN |
NaN |
1 |
|
|
O=C(c1cccc(I)c1)[C@H]1CNC[C@@H]1c1ccc2c(=O)[nH]cnc2c1 |
[NaN] |
[Y] |
[1.0] |
[0.96] |
[0.96] |
[0.097] |
[2.3] |
[1.84] |
0 |
Protein Kinase A in complex with an Inhibitor |
2 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; 10Mg/Ml Protein, 25Mm Bistris/Mes pH6.9, 50Mm Kcl, 1.5Mm Octanoyl-N-Methylglucamide, 1Mm Protein Kinase Inhibitor Peptide, Vapor Diffusion, Hanging Drop, Temperature 277K |
2015-04-07 |
2.019 |
https://doi.org/10.1002/CHEM.201503552 |
Homo sapiens |
0.2092 |
Transferase/Inhibitor |
Crystal Solvent Content, Vs (%): 50.15 Matthews Coefficient, Vm (Angstroms**3/Da): 2.47 Crystallization Conditions: 10Mg/Ml Protein, 25Mm Bistris/Mes pH6.9, 50Mm Kcl, 1.5Mm Octanoyl-N-Methylglucamide, 1Mm Protein Kinase Inhibitor Peptide, Vapor Diffusion, Hanging Drop, Temperature 277K |
NaN |
6.9 |
co-crystallized |
MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
351 |
0 |
NaN |
40.809 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
2.02 |
2016.0 |
compound 1e |
P17612 |
CAMP-DEPENDENT PROTEIN KINASE |
7.10 |
Ki=80nM |
Ki |
= |
80.000 |
nM |
80.0 |
nM |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| NVX |
4UJ1 |
4UJ1_3 |
7-[(3S,4R)-4-(3-chlorophenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one |
C19H16ClN3O2 |
c1cc(cc(c1)Cl)C(=O)[C@H]2CNC[C@@H]2c3ccc4c(c3)N=CNC4=O |
353.802 |
NaN |
NaN |
2 |
|
|
O=C(c1cccc(Cl)c1)[C@H]1CNC[C@@H]1c1ccc2c(=O)[nH]cnc2c1 |
[NaN] |
[Y] |
[1.0] |
[0.9772] |
[0.923] |
[0.108] |
[2.8] |
[2.85] |
0 |
Protein Kinase A in complex with an Inhibitor |
2 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; 10Mg/Ml Protein, 25Mm Bistris/Mes pH6.9, 50Mm Kcl, 1.5Mm Octanoyl-N-Methylglucamide, 1Mm Protein Kinase Inhibitor Peptide, Vapor Diffusion, Hanging Drop, Temperature 277K |
2015-04-07 |
1.768 |
https://doi.org/10.1002/CHEM.201503552 |
Homo sapiens |
0.2014 |
Transferase/Inhibitor |
Crystal Solvent Content, Vs (%): 51.81 Matthews Coefficient, Vm (Angstroms**3/Da): 2.55 Crystallization Conditions: 10Mg/Ml Protein, 25Mm Bistris/Mes pH6.9, 50Mm Kcl, 1.5Mm Octanoyl-N-Methylglucamide, 1Mm Protein Kinase Inhibitor Peptide, Vapor Diffusion, Hanging Drop, Temperature 277K |
NaN |
6.9 |
co-crystallized |
MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
351 |
0 |
NaN |
40.809 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
1.77 |
2016.0 |
compound 1c |
P17612 |
CAMP-DEPENDENT PROTEIN KINASE |
6.52 |
Ki=300nM |
Ki |
= |
300.000 |
nM |
300.0 |
nM |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| NVX |
4Z84 |
4Z84_3 |
7-[(3S,4R)-4-(3-chlorophenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one |
C19H16ClN3O2 |
c1cc(cc(c1)Cl)C(=O)[C@H]2CNC[C@@H]2c3ccc4c(c3)N=CNC4=O |
353.802 |
NaN |
NaN |
2 |
|
|
O=C(c1cccc(Cl)c1)[C@H]1CNC[C@@H]1c1ccc2c(=O)[nH]cnc2c1 |
[NaN] |
[Y] |
[1.0] |
[0.9729] |
[0.84] |
[0.132] |
[0.35] |
[0.8] |
0 |
PKAB3 in complex with pyrrolidine inhibitor 34a |
3 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; The Droplets, Containing 16 Mg/Ml Protein 25 Mm Bis-Tris-Hcl, pH 7.0, 150 Mm Kcl, 1.5Mm Octanoyl-N-Methylglucamide, 0.8 Mm Pki Peptide And 1Mm Of The Pyrrolidine Inhibitor 34A, Were Equilibrated Against 12-26 % (V/V) Methanol. |
2015-04-08 |
1.554 |
https://doi.org/10.1002/chem.201503552 |
Bos taurus |
0.2343 |
Transferase |
Crystal Solvent Content, Vs (%): 46.83 Matthews Coefficient, Vm (Angstroms**3/Da): 2.31 Crystallization Conditions: The Droplets, Containing 16 Mg/Ml Protein 25 Mm Bis-Tris-Hcl, pH 7.0, 150 Mm Kcl, 1.5Mm Octanoyl-N- Methylglucamide, 0.8 Mm Pki Peptide And 1Mm Of The Pyrrolidine Inhibitor 34A, Were Equilibrated Against 12-26 % (V/V) Methanol., Vapor Diffusion, Hanging Drop, Temperature 277K |
NaN |
7.0 |
co-crystallized |
MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
351 |
3 |
PKACA |
40.829 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
V123A, L173M, Q181K |
2.7.11.11 |
True |
[No] |
1.55 |
2015.0 |
ligand is (+)-1c |
P00517 |
CAMP-DEPENDENT PROTEIN KINASE |
5.82 |
Ki=1500nM |
Ki |
= |
1500.000 |
nM |
1500.0 |
nM |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| O72 |
6Y2O |
6Y2O_4 |
1,7-naphthyridin-8-amine |
C8H7N3 |
c1cc2ccnc(c2nc1)N |
145.161 |
NaN |
NaN |
2 |
|
|
Nc1nccc2cccnc12 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.957] |
[0.127] |
[0.14] |
[0.78] |
0 |
Crystal structure of the cAMP-dependent protein kinase A cocrystallized with 1,7-Naphthyridin-8-amine and PKI (5-24) |
6 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; 30 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.2 Mega8, 14 Mm 1,7-Naphthyridin-8-Amine, 0.5 Mm Pki (5-24) And 18-23 % Methanol (V/V)0.004 Ml Drop Volume, 1.0 Ml Reservoir Volume |
2020-02-17 |
2.010 |
NaN |
Cricetulus griseus |
0.2539 |
Transferase |
Crystal Solvent Content, Vs (%): 56.66 Matthews Coefficient, Vm (Angstroms**3/Da): 2.84 Crystallization Conditions: 30 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.2 Mega8, 14 Mm 1,7-Naphthyridin-8-Amine, 0.5 Mm Pki (5-24) And 18-23 % Methanol (V/V)0.004 Ml Drop Volume, 1.0 Ml Reservoir Volume, pH 6.9, Vapor Diffusion, Hanging Drop, Temperature 277K |
NaN |
6.9 |
NaN |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.114 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| O72 |
6YNR |
6YNR_5 |
1,7-naphthyridin-8-amine |
C8H7N3 |
c1cc2ccnc(c2nc1)N |
145.161 |
NaN |
NaN |
2 |
|
|
Nc1nccc2cccnc12 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.953] |
[0.086] |
[0.23] |
[0.9] |
0 |
Crystal structure of the cAMP-dependent protein kinase A in complex with 1,7-Naphthyridin-8-amine (soaked) and PKI (5-24) |
3 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; 0.2 Mm Pka, 100 Mm Mbt (Mes/Bis-Tris Puffer pH 6.9), 1 Mm Dtt, 0.1 Mm Edta, 75 Mm Licl, 0.2 Mm Mega8, 0.5 Mm Pki And 18-23% (V/V) Methanol. Soaking In Buffer Described Above With 10% (V/V) 1,7-Naphthydrin-8-Amine In Dmso (1M Stock) And 30% (V/V) Mpd |
2020-04-14 |
1.900 |
https://doi.org/10.1002/cmdc.202000565 |
Cricetulus griseus |
0.2207 |
Transferase |
Crystal Solvent Content, Vs (%): 53.26 Matthews Coefficient, Vm (Angstroms**3/Da): 2.63 Crystallization Conditions: 0.2 Mm Pka, 100 Mm Mbt (Mes/Bis-Tris Puffer pH 6.9), 1 Mm Dtt, 0.1 Mm Edta, 75 Mm Licl, 0.2 Mm Mega8, 0.5 Mm Pki And 18-23% (V/V) Methanol. Soaking In Buffer Described Above With 10% (V/V) 1,7-Naphthydrin-8-Amine In Dmso (1M Stock) And 30% (V/V) Mpd, Vapor Diffusion, Hanging Drop, Temperature 277K |
NaN |
6.9 |
soaked |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.114 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| OGB |
6Y89 |
6Y89_3 |
methyl isoquinoline-5-carboxylate |
C11H9NO2 |
COC(=O)c1cccc2c1ccnc2 |
187.195 |
NaN |
NaN |
1 |
|
|
COC(=O)c1cccc2cnccc12 |
[A, B] |
[Y, Y] |
[1.0, 1.0] |
[0.466, 0.534] |
[0.965, 0.965] |
[0.081, 0.081] |
[0.25, 0.25] |
[0.37, 0.39] |
2 |
Crystal structure of the cAMP-dependent protein kinase A cocrystallized with Methyl 5-isoquinolinecarboxylate and PKI (5-24) |
6 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; 30 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.2 Mm Mega 8, 15 Mm Methyl 5-Isoquinolinecarboxylate, 0.5 Mm Pki (5-24) And 18-23 % Methanol (V/V)0.004 Ml Drop Volume, 1.0 Ml Reservoir Volume |
2020-03-04 |
1.560 |
NaN |
Cricetulus griseus |
0.1916 |
Transferase |
Crystal Solvent Content, Vs (%): 54.91 Matthews Coefficient, Vm (Angstroms**3/Da): 2.73 Crystallization Conditions: 30 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.2 Mm Mega 8, 15 Mm Methyl 5-Isoquinolinecarboxylate, 0.5 Mm Pki (5-24) And 18- 23 % Methanol (V/V)0.004 Ml Drop Volume, 1.0 Ml Reservoir Volume, pH 6.9, Vapor Diffusion, Hanging Drop, Temperature 277K |
NaN |
6.9 |
NaN |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.034 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No, No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| P4Q |
6YOU |
6YOU_2 |
pyrido[3,2-d]pyrimidin-4-amine |
C7H6N4 |
c1cc2c(c(ncn2)N)nc1 |
146.149 |
NaN |
NaN |
1 |
|
|
Nc1ncnc2cccnc12 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.928] |
[0.103] |
[0.35] |
[0.59] |
0 |
Crystal structure of the cAMP-dependent protein kinase A in complex with Pyrido[3,2-d]pyrimidin-4-amine (soaked) |
1 |
1 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 0,2 Mm Pka In 100 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.2 Mm Mega 8 And 23 % Methanol (V/V) 0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume |
2020-04-15 |
1.730 |
NaN |
Cricetulus griseus |
0.2164 |
Transferase |
Crystal Solvent Content, Vs (%): 44.13 Matthews Coefficient, Vm (Angstroms**3/Da): 2.20 Crystallization Conditions: 0,2 Mm Pka In 100 Mm Mes-Bis-Tris -Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.2 Mm Mega 8 And 23 % Methanol (V/V) 0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.9 |
NaN |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.194 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
False |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| P4W |
6YOT |
6YOT_3 |
~{N},~{N}-dimethylisoquinoline-5-sulfonamide |
C11H12N2O2S |
CN(C)S(=O)(=O)c1cccc2c1ccnc2 |
236.29 |
NaN |
NaN |
1 |
|
|
CN(C)S(=O)(=O)c1cccc2cnccc12 |
[NaN, NaN] |
[Y, Y] |
[1.0, 1.0] |
[1.0, 0.686] |
[0.984, 0.842] |
[0.076, 0.19] |
[0.19, 0.23] |
[0.32, 0.37] |
0 |
Crystal structure of the cAMP-dependent protein kinase A cocrystallized with N,N-dimethylisoquinoline-5-sulfonamide and PKI (5-24) |
2 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 0,2 Mm Pka In 100 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.2 Mm Mega 8, 0.5 Mm Pki, 15 Mm N,N-Dimethylisoquinoline-5-Sulfonamide In Dmso And 18-23 % Methanol (V/V) 0.004 Ml Drop Volume, 0.5 Ml Reservoir Volume |
2020-04-15 |
1.960 |
NaN |
Cricetulus griseus |
0.2133 |
Transferase |
Crystal Solvent Content, Vs (%): 55.29 Matthews Coefficient, Vm (Angstroms**3/Da): 2.75 Crystallization Conditions: 0,2 Mm Pka In 100 Mm Mes-Bis-Tris -Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.2 Mm Mega 8, 0.5 Mm Pki, 15 Mm N,N-Dimethylisoquinoline-5- Sulfonamide In Dmso And 18-23 % Methanol (V/V) 0.004 Ml Drop Volume, 0.5 Ml Reservoir Volume, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.9 |
NaN |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.114 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No, No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[2.0] |
[1.0] |
[1.0] |
[A, X] |
[True] |
True |
True |
True |
Orthosteric, Allosteric |
| P72 |
6YPS |
6YPS_3 |
4-oxidanylbenzenecarboximidamide |
C7H8N2O |
[H]/N=C(\c1ccc(cc1)O)/N |
136.151 |
['CHEMBL363685'] |
NaN |
1 |
|
|
[H]/N=C(/N)c1ccc(O)cc1 |
[NaN] |
[Y] |
[1.0] |
[0.843] |
[0.825] |
[0.173] |
[1.01] |
[1.28] |
0 |
Crystal structure of the cAMP-dependent protein kinase A in complex with 4-hydroxybenzamidine |
2 |
1 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 0,2 Mm Pka In 100 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.2 Mm Mega 8 And 23 % Methanol (V/V)\n0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume |
2020-04-16 |
1.350 |
https://doi.org/10.1002/anie.202011295 |
Cricetulus griseus |
0.157 |
Transferase |
Crystal Solvent Content, Vs (%): 43.88 Matthews Coefficient, Vm (Angstroms**3/Da): 2.19 Crystallization Conditions: 0,2 Mm Pka In 100 Mm Mes-Bis-Tris -Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.2 Mm Mega 8 And 23 % Methanol (V/V) 0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.9 |
soaked |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.194 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
False |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| PTV |
4IJ9 |
4IJ9_3 |
2-[[5-(4-pyridyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-thiophenyl)ethanone |
C13H10N4OS2 |
c1cc(sc1)C(=O)CSc2nc([nH]n2)c3ccncc3 |
302.375 |
NaN |
NaN |
1 |
|
|
O=C(CSc1n[nH]c(-c2ccncc2)n1)c1cccs1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.98] |
[0.12] |
[2.21] |
[2.56] |
0 |
Bovine PKA C-alpha in complex with 2-[[5-(4-pyridyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-thiophenyl)ethanone |
1 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; Licl, Mesbistris, Methanol, pH 6.4, Vapor Diffusion, Hanging Drop, Temperature 278K |
2012-12-21 |
2.550 |
https://doi.org/10.1021/ja4007468 |
Bos taurus |
0.2475 |
Transferase/Transferase Inhibitor |
Crystal Solvent Content, Vs (%): 51.37 Matthews Coefficient, Vm (Angstroms**3/Da): 2.53 Crystallization Conditions: Licl, Mesbistris, Methanol, pH 6.4, Vapor Diffusion, Hanging Drop, Temperature 278K |
NaN |
6.4 |
soaked |
GNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
350 |
0 |
PKACA |
40.706 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| PZX |
4IE9 |
4IE9_3 |
pyridin-3-ylmethyl 5-methyl-1H-pyrazole-3-carboxylate |
C11H11N3O2 |
Cc1cc(n[nH]1)C(=O)OCc2cccnc2 |
217.224 |
NaN |
NaN |
1 |
|
|
Cc1cc(C(=O)OCc2cccnc2)n[nH]1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.921] |
[0.106] |
[2.52] |
[2.16] |
0 |
Bovine PKA C-alpha in complex with 3-pyridylmethyl-5-methyl-1H-pyrazole-3-carboxylate |
2 |
2 |
X-Ray Diffraction |
Vapor Diffusion; pH 6.4, Vapor Diffusion, Temperature 278K |
2012-12-13 |
1.920 |
https://doi.org/10.1021/ja4007468 |
Bos taurus |
0.2319 |
Transferase/Transferase Inhibitor |
Crystal Solvent Content, Vs (%): 51.80 Matthews Coefficient, Vm (Angstroms**3/Da): 2.55 Crystallization Conditions: pH 6.4, Vapor Diffusion, Temperature 278K |
NaN |
6.4 |
soaked |
MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
351 |
0 |
PKACA |
40.838 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| QNI |
3ZO3 |
3ZO3_3 |
6-(2,9-DIAZASPIRO[5.5]UNDECAN-2-YL)-9H-PURINE |
C14H20N6 |
c1[nH]c2c(n1)c(ncn2)N3CCCC4(C3)CCNCC4 |
272.349 |
['CHEMBL2420913'] |
NaN |
1 |
|
|
c1nc(N2CCCC3(CCNCC3)C2)c2nc[nH]c2n1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.982] |
[0.09] |
[1.88] |
[0.95] |
0 |
The Synthesis and Evaluation of Diazaspirocyclic Protein Kinase Inhibitors |
12 |
2 |
X-Ray Diffraction |
NaN; 25Mm Mes-Bistris pH6.5, 75Mm Licl, 1Mm Dtt, 0.1Mm Edta, 1.5Mm Mega8; 4 Degree Celsius |
2013-02-20 |
2.100 |
https://doi.org/10.1016/j.bmc.2013.07.021 |
Bos taurus |
0.2105 |
Transferase/Inhibitor |
Crystal Solvent Content, Vs (%): 54.87 Matthews Coefficient, Vm (Angstroms**3/Da): 2.72 Crystallization Conditions: 25Mm Mes-Bistris pH6.5, 75Mm Licl, 1Mm Dtt, 0.1Mm Edta, 1.5Mm Mega8; 4 Degree Celsius, Temperature 277K |
NaN |
6.5 |
soaked |
MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
351 |
0 |
NaN |
40.918 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| QWI |
3ZO4 |
3ZO4_4 |
6-(4-PHENYL-1,9-DIAZASPIRO[5.5]UNDECAN-9-YL)-9H-PURINE |
C20H24N6 |
c1ccc(cc1)[C@@H]2CCNC3(C2)CCN(CC3)c4c5c([nH]cn5)ncn4 |
348.445 |
NaN |
NaN |
1 |
|
|
c1ccc([C@@H]2CCNC3(CCN(c4ncnc5[nH]cnc45)CC3)C2)cc1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.933] |
[0.086] |
[0.96] |
[1.21] |
0 |
The Synthesis and Evaluation of Diazaspirocyclic Protein Kinase Inhibitors |
4 |
2 |
X-Ray Diffraction |
NaN; 25Mm Mes-Bistris pH6.5, 75Mm Licl, 1Mm Dtt, 0.1Mm Edta, 1.5Mm Mega8; 4 Degrees Celsius |
2013-02-20 |
1.650 |
https://doi.org/10.1016/j.bmc.2013.07.021 |
Bos taurus |
0.1949 |
Transferase/Inhibitor |
Crystal Solvent Content, Vs (%): 54.90 Matthews Coefficient, Vm (Angstroms**3/Da): 2.73 Crystallization Conditions: 25Mm Mes-Bistris pH6.5, 75Mm Licl, 1Mm Dtt, 0.1Mm Edta, 1.5Mm Mega8; 4 Degrees Celsius, Temperature 277K |
NaN |
6.5 |
soaked |
MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
351 |
0 |
NaN |
40.838 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
1.65 |
2013.0 |
ligand is compound 41 |
P00517 |
CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC |
6.83 |
IC=149nM |
IC50 |
= |
149.000 |
nM |
149.0 |
nM |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| RKD |
4AXA |
4AXA_3 |
(2S)-2-(4-chlorophenyl)-2-hydroxy-2-[4-(1H-pyrazol-4-yl)phenyl]ethanaminium |
C17H17ClN3O |
c1cc(ccc1c2c[nH]nc2)[C@@](C[NH3+])(c3ccc(cc3)Cl)O |
314.789 |
NaN |
NaN |
1 |
|
|
NC[C@@](O)(c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)cc1 |
[NaN] |
[Y] |
[1.0] |
[0.87] |
[0.947] |
[0.138] |
[0.43] |
[0.5] |
0 |
Structure of PKA-PKB chimera complexed with (1S)-2-amino-1-(4- chlorophenyl)-1-(4-(1H-pyrazol-4-yl)phenyl)ethan-1-ol |
1 |
2 |
X-Ray Diffraction |
NaN; pH 6.5 |
2012-06-12 |
1.900 |
https://doi.org/10.1158/1078-0432.CCR-11-3313 |
Bos taurus |
0.25584 |
Transferase/Transferase Inhibitor |
Crystal Solvent Content, Vs (%): 51.65 Matthews Coefficient, Vm (Angstroms**3/Da): 2.54 Crystallization Conditions: Null |
NaN |
NaN |
soaked |
MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLTKLEFSFKDNSNLYMVMEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
351 |
4 |
NaN |
40.831 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
YES |
2.7.11.11 |
True |
[No] |
1.90 |
2012.0 |
ligand is AT13148 |
P00517 |
CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC |
8.00 |
IC<10nM |
IC50 |
< |
10.000 |
nM |
10.0 |
nM |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| S3N |
4UJ9 |
4UJ9_3 |
7-[(3S,4R)-4-[4-(trifluoromethyl)phenyl]carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one |
C20H16F3N3O2 |
c1cc(ccc1C(=O)[C@H]2CNC[C@@H]2c3ccc4c(c3)N=CNC4=O)C(F)(F)F |
387.355 |
NaN |
NaN |
1 |
|
|
O=C(c1ccc(C(F)(F)F)cc1)[C@H]1CNC[C@@H]1c1ccc2c(=O)[nH]cnc2c1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.957] |
[0.086] |
[2.25] |
[2.14] |
0 |
Protein Kinase A in complex with an Inhibitor |
3 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; 10Mg/Ml Protein, 25Mm Bistris/Mes pH6.9, 50Mm Kcl, 1.5Mm Octanoyl-N-Methylglucamide, 1Mm Protein Kinase Inhibitor Peptide, Vapor Diffusion, Hanging Drop, Temperature 277K |
2015-04-09 |
1.870 |
https://doi.org/10.1002/CHEM.201503552 |
Homo sapiens |
0.2065 |
Transferase |
Crystal Solvent Content, Vs (%): 51.79 Matthews Coefficient, Vm (Angstroms**3/Da): 2.55 Crystallization Conditions: 10Mg/Ml Protein, 25Mm Bistris/Mes pH6.9, 50Mm Kcl, 1.5Mm Octanoyl-N-Methylglucamide, 1Mm Protein Kinase Inhibitor Peptide, Vapor Diffusion, Hanging Drop, Temperature 277K |
NaN |
6.9 |
co-crystallized |
MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
351 |
0 |
PKACA |
40.809 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
1.87 |
2016.0 |
compound 1l |
P17612 |
CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC |
8.70 |
Ki=2nM |
Ki |
= |
2.000 |
nM |
2.0 |
nM |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| S69 |
3POO |
3POO_3 |
N'-[(E)-(2,4-dihydroxy-6-methylphenyl)methylidene]-2-(3-methoxyphenyl)acetohydrazide |
C17H18N2O4 |
Cc1cc(cc(c1/C=N/NC(=O)Cc2cccc(c2)OC)O)O |
314.336 |
NaN |
NaN |
1 |
|
|
COc1cccc(CC(=O)N/N=C/c2c(C)cc(O)cc2O)c1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.954] |
[0.11] |
[3.23] |
[1.45] |
0 |
human cAMP-dependent protein kinase in complex with an inhibitor |
2 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 5Mm Mes, 5Mm Bistris-Propane, 75Mm Licl, 1Ml Dtt, 0.1Mm Edta Equilibrated Against Water/Ethanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K, Temperature 289K |
2010-11-23 |
1.600 |
NaN |
Homo sapiens |
0.2122 |
Transferase/Transferase Inhibitor |
Crystal Solvent Content, Vs (%): 51.35 Matthews Coefficient, Vm (Angstroms**3/Da): 2.53 Crystallization Conditions: 5Mm Mes, 5Mm Bistris-Propane, 75Mm Licl, 1Ml Dtt, 0.1Mm Edta Equilibrated Against Water/Ethanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K, Temperature 289K |
NaN |
6.9 |
NaN |
MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
351 |
0 |
PKACA |
40.809 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| S95 |
7AXV |
7AXV_3 |
isoquinoline-5-sulfonic acid |
C9H7NO3S |
c1cc2cnccc2c(c1)S(=O)(=O)O |
209.222 |
NaN |
NaN |
1 |
|
|
O=S(=O)(O)c1cccc2cnccc12 |
[NaN, NaN] |
[Y, Y] |
[1.0, 1.0] |
[1.0, 1.0] |
[0.958, 0.847] |
[0.105, 0.179] |
[NaN, NaN] |
[NaN, NaN] |
0 |
Crystal structure of the cAMP-dependent protein kinase A cocrystallized with 5-isoquinolinesulfonic acid and PKI (5-24) |
3 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; 30Mm Mbt, 1Mm Dtt, 0.1Mm Edta, 75Mm Licl, 0.3Mm Mega8, 0.07Mm Pki, 10Mm Of 5-Isoquinolinesulfonic Acid (Solved In Dmso, 100Mm) And 20% (V/V) Meoh |
2020-11-10 |
1.790 |
NaN |
Cricetulus griseus |
0.2314 |
Transferase |
Crystal Solvent Content, Vs (%): 56.60 Matthews Coefficient, Vm (Angstroms**3/Da): 2.83 Crystallization Conditions: 30Mm Mbt, 1Mm Dtt, 0.1Mm Edta, 75Mm Licl, 0.3Mm Mega8, 0.07Mm Pki, 10Mm Of 5-Isoquinolinesulfonic Acid (Solved In Dmso, 100Mm) And 20% (V/V) Meoh, pH 6.9, Vapor Diffusion, Hanging Drop, Temperature 277K |
NaN |
6.9 |
NaN |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.114 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No, No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[2.0] |
[1.0] |
[1.0] |
[X, A] |
[True] |
True |
True |
True |
Allosteric, Orthosteric |
| S9B |
7AXT |
7AXT_3 |
isoquinoline-5-carboxylic acid |
C10H7NO2 |
c1cc2cnccc2c(c1)C(=O)O |
173.168 |
NaN |
NaN |
1 |
|
|
O=C(O)c1cccc2cnccc12 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.948] |
[0.123] |
[NaN] |
[NaN] |
0 |
Crystal structure of the cAMP-dependent protein kinase A cocrystallized with isoquinoline-5-carboxylic acid and PKI (5-24) |
1 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; 30Mm Mbt, 1Mm Dtt, 0.1Mm Edta, 75Mm Licl, 0.3Mm Mega8, 0.07Mm Pki, 10Mm Of Isoquinoline-5-Carboxylic Acid (Solved In Dmso, 100Mm) And 20% (V/V) Meoh |
2020-11-10 |
1.860 |
NaN |
Cricetulus griseus |
0.2264 |
Transferase |
Crystal Solvent Content, Vs (%): 56.90 Matthews Coefficient, Vm (Angstroms**3/Da): 2.86 Crystallization Conditions: 30Mm Mbt, 1Mm Dtt, 0.1Mm Edta, 75Mm Licl, 0.3Mm Mega8, 0.07Mm Pki, 10Mm Of Isoquinoline-5-Carboxylic Acid (Solved In Dmso, 100Mm) And 20% (V/V) Meoh, Vapor Diffusion, Hanging Drop, Temperature 277K |
NaN |
NaN |
NaN |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.114 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| SIJ |
3ZO1 |
3ZO1_3 |
6-(1,9-DIAZASPIRO[5.5]UNDECAN-9-YL)-9H-PURINE |
C14H20N6 |
c1[nH]c2c(n1)c(ncn2)N3CCC4(CCCCN4)CC3 |
272.349 |
['CHEMBL2420909'] |
NaN |
1 |
|
|
c1nc(N2CCC3(CCCCN3)CC2)c2nc[nH]c2n1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.963] |
[0.081] |
[1.15] |
[1.68] |
0 |
The Synthesis and Evaluation of Diazaspirocyclic Protein Kinase Inhibitors |
7 |
2 |
X-Ray Diffraction |
NaN; 25Mm Mes-Bistris pH6.5, 75Mm Licl, 1Mm Dtt, 0.1Mm Edta, 1.5Mm Mega8; 4 Degree Celsius |
2013-02-20 |
2.000 |
https://doi.org/10.1016/j.bmc.2013.07.021 |
Bos taurus |
0.1895 |
Transferase/Inhibitor |
Crystal Solvent Content, Vs (%): 55.07 Matthews Coefficient, Vm (Angstroms**3/Da): 2.74 Crystallization Conditions: 25Mm Mes-Bistris pH6.5, 75Mm Licl, 1Mm Dtt, 0.1Mm Edta, 1.5Mm Mega8; 4 Degree Celsius, Temperature 277K |
NaN |
6.5 |
soaked |
MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
351 |
0 |
NaN |
40.918 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
2.00 |
2013.0 |
ligand is compound 12 |
P00517 |
CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC |
6.00 |
IC=1uM |
IC50 |
= |
1.000 |
uM |
1000.0 |
nM |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| SKE |
3AMA |
3AMA_3 |
4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide |
C15H12F2N6O3S |
c1cc(c(c(c1)F)C(=O)n2c(nc(n2)Nc3ccc(cc3)S(=O)(=O)N)N)F |
394.356 |
['CHEMBL191003'] |
NaN |
1 |
|
|
Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)c1c(F)cccc1F |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.952] |
[0.087] |
[1.87] |
[1.47] |
0 |
Protein kinase A sixfold mutant model of Aurora B with inhibitor JNJ-7706621 |
1 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; 25Mm Tris-Hcl, 25Mm Nacl, 1.5Mm Octanoyl-N-Methylglucamide, 1Mm (5-24)-Pki,12-20% (V/V) Methanol, 2-Methyl 2,4-Pentanediol, pH 7.5, Vapor Diffusion, Hanging Drop, Temperature 277K |
2010-08-18 |
1.750 |
https://doi.org/10.1042/BJ20110592 |
Homo sapiens |
0.22306 |
Transferase/Transferase Inhibitor |
Crystal Solvent Content, Vs (%): 51.30 Matthews Coefficient, Vm (Angstroms**3/Da): 2.53 Crystallization Conditions: 25Mm Tris-Hcl, 25Mm Nacl, 1.5Mm Octanoyl-N-Methylglucamide, 1Mm (5-24)-Pki,12-20% (V/V) Methanol, 2-Methyl 2,4-Pentanediol, pH 7.5, Vapor Diffusion, Hanging Drop, Temperature 277K |
NaN |
7.5 |
soaked |
MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIRTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRIQQAVNFPFLVKLEFSFKDNSNLYMVLEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIKVADFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
351 |
6 |
PKACA |
40.856 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
K47R, L95Q, M120L, V123A, Q181K, T183A |
2.7.11.11 |
True |
[No] |
1.75 |
2011.0 |
NaN |
P17612 |
CAMP-DEPENDENT PROTEIN KINASE |
6.53 |
Ki=0.297uM |
Ki |
= |
0.297 |
uM |
297.0 |
nM |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| SMY |
3OW3 |
3OW3_3 |
(2R)-3-(1H-indol-3-yl)-1-{4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl}-1-oxopropan-2-amine |
C22H26N6OS |
C[C@H]1c2c(ncnc2N3CCN(CC3)C(=O)[C@@H](Cc4c[nH]c5c4cccc5)N)CS1 |
422.546 |
['CHEMBL1235979'] |
NaN |
1 |
|
|
C[C@@H]1SCc2ncnc(N3CCN(C(=O)[C@H](N)Cc4c[nH]c5ccccc45)CC3)c21 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.815] |
[0.223] |
[1.27] |
[2.95] |
0 |
Discovery of dihydrothieno- and dihydrofuropyrimidines as potent pan Akt inhibitors |
1 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; 6.6Mg/Ml Pka With 0.25Mm Pki, 50Mm Bicine, 150Mm Ammonium Acetate, 2Mm Dtt, 8% Peg400, 11% Methanol, pH 8.0, Vapor Diffusion, Hanging Drop, Temperature 277K |
2010-09-17 |
1.900 |
https://doi.org/10.1016/j.bmcl.2010.09.112 |
Mus musculus |
0.20981 |
Transferase/Transferase Inhibitor |
Crystal Solvent Content, Vs (%): 53.54 Matthews Coefficient, Vm (Angstroms**3/Da): 2.65 Crystallization Conditions: 6.6Mg/Ml Pka With 0.25Mm Pki, 50Mm Bicine, 150Mm Ammonium Acetate, 2Mm Dtt, 8% Peg400, 11% Methanol, pH 8.0, Vapor Diffusion, Hanging Drop, Temperature 277K |
NaN |
8.0 |
NaN |
GNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
350 |
0 |
PKACA |
40.657 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
1.90 |
2010.0 |
compound 26; IC50=742+/-69nM |
P05132 |
CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC |
6.13 |
IC=742nM |
IC50 |
= |
742.000 |
nM |
742.0 |
nM |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| SS3 |
2UZT |
2UZT_3 |
(2S)-1-{[5-(3-METHYL-1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}-3-PHENYLPROPAN-2-AMINE |
C22H22N4O |
Cc1c2cc(ccc2[nH]n1)c3cc(cnc3)OC[C@H](Cc4ccccc4)N |
358.436 |
['CHEMBL379218'] |
['DB08568'] |
1 |
|
|
Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[NaN] |
[NaN] |
[1.76] |
[1.32] |
0 |
PKA structures of AKT, indazole-pyridine inhibitors |
1 |
2 |
X-Ray Diffraction |
NaN; NaN |
2007-05-01 |
2.100 |
https://doi.org/10.1021/JM0701019 |
Bos taurus |
0.313 |
Transferase |
Crystal Solvent Content, Vs (%): 56.33 Matthews Coefficient, Vm (Angstroms**3/Da): 2.82 Crystallization Conditions: Null |
NaN |
NaN |
co-crystallized |
VKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKDGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
336 |
0 |
NaN |
39.216 |
cAMP-Dependent Protein Kinase, Alpha-Catalytic Subunit |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| SS4 |
2UZW |
2UZW_3 |
3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.] PYRAZOLE |
C22H21BrN4O |
Cc1c2cc(ccc2[nH]n1)c3cc(cnc3)OC[C@H](Cc4ccc(cc4)Br)N |
437.332 |
['CHEMBL229855'] |
['DB08569'] |
1 |
|
|
Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccc(Br)cc4)c3)cc12 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[NaN] |
[NaN] |
[1.14] |
[1.02] |
0 |
PKA structures of indazole-pyridine series of AKT inhibitors |
1 |
2 |
X-Ray Diffraction |
NaN; NaN |
2007-05-01 |
2.200 |
https://doi.org/10.1021/JM0701019 |
Bos taurus |
0.3277 |
Transferase |
Crystal Solvent Content, Vs (%): 53.49 Matthews Coefficient, Vm (Angstroms**3/Da): 2.64 Crystallization Conditions: Null |
NaN |
NaN |
co-crystallized |
VKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKDGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
336 |
0 |
NaN |
39.216 |
cAMP-Dependent Protein Kinase, Alpha-Catalytic Subunit |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[E] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| SS5 |
2UZV |
2UZV_3 |
(2S)-1-[3-(CYCLOHEXYLMETHOXY)PHENYL]-3-{[5-(3-METHYL-1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE |
C29H34N4O2 |
Cc1c2cc(ccc2[nH]n1)c3cc(cnc3)OC[C@H](Cc4cccc(c4)OCC5CCCCC5)N |
470.606 |
['CHEMBL226796'] |
NaN |
1 |
|
|
Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4cccc(OCC5CCCCC5)c4)c3)cc12 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[NaN] |
[NaN] |
[1.65] |
[1.27] |
0 |
PKA structures of indazole-pyridine series of AKT inhibitors |
1 |
2 |
X-Ray Diffraction |
NaN; NaN |
2007-05-01 |
2.500 |
https://doi.org/10.1021/JM0701019 |
Bos taurus |
0.316 |
Transferase |
Crystal Solvent Content, Vs (%): 53.16 Matthews Coefficient, Vm (Angstroms**3/Da): 2.63 Crystallization Conditions: Null |
NaN |
NaN |
co-crystallized |
VKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKDGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
336 |
0 |
NaN |
39.216 |
cAMP-Dependent Protein Kinase, Alpha-Catalytic Subunit |
NaN |
2.7.11.11 |
True |
[No] |
2.50 |
2007.0 |
compound 13au, IC50=1360nM |
Q3SX13 |
CAMP-DEPENDENT PROTEIN KINASE, |
5.87 |
IC=1.36uM |
IC50 |
= |
1.360 |
uM |
1360.0 |
nM |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| STU |
4C34 |
4C34_3 |
STAUROSPORINE |
C28H26N4O3 |
C[C@@]12[C@@H]([C@@H](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)NC)OC |
466.531 |
['CHEMBL388978'] |
['DB02010'] |
1 |
|
|
CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.947] |
[0.086] |
[1.51] |
[1.02] |
0 |
PKA-S6K1 Chimera with Staurosporine bound |
3 |
2 |
X-Ray Diffraction |
NaN; 18 Mg/Ml Protein In 25Mm Mes-Bis-Tris pH 6.5, 75Mm Licl, 0.1Mm Edta, 1Mm Mega-8, 1Mm Dtt And 1Mm Pki Peptide Mixed 1:1 With 8-16% Aqueous Methanol |
2013-08-21 |
1.780 |
https://doi.org/10.18632/oncotarget.1255 |
Bos taurus |
0.2145 |
Transferase/Inhibitor |
Crystal Solvent Content, Vs (%): 49.90 Matthews Coefficient, Vm (Angstroms**3/Da): 2.45 Crystallization Conditions: 18 Mg/Ml Protein In 25Mm Mes-Bis-Tris pH 6.5, 75Mm Licl, 0.1Mm Edta, 1Mm Mega-8, 1Mm Dtt And 1Mm Pki Peptide Mixed 1:1 With 8-16% Aqueous Methanol, pH 6.4 |
MG8 A 1353 |
6.5 |
co-crystallized |
MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSYGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVLEYLPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
351 |
5 |
NaN |
41.029 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
YES |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| T7W |
7BB0 |
7BB0_3 |
(R)-3,3-dimethyl-5-oxo-5-(6-(3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)pentanoic acid |
C20H22N6O4 |
CC(C)(CC(=O)N1Cc2c([nH]cn2)C[C@@H]1c3nc(no3)c4ccncc4)CC(=O)O |
410.426 |
NaN |
NaN |
1 |
|
|
CC(C)(CC(=O)O)CC(=O)N1Cc2nc[nH]c2C[C@@H]1c1nc(-c2ccncc2)no1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.944] |
[0.104] |
[0.95] |
[1.04] |
0 |
Crystal structure of the cAMP-dependent protein kinase A cocrystallized with NAT22-366511 and PKI (5-24) |
1 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 0.2 Mm Pka In 30 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.2 Mm Mega 8, 0.5 Mm Pki And 18-23 % Methanol (V/V) 0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume |
2020-12-16 |
1.750 |
NaN |
Cricetulus griseus |
0.2347 |
Transferase |
Crystal Solvent Content, Vs (%): 57.76 Matthews Coefficient, Vm (Angstroms**3/Da): 2.91 Crystallization Conditions: 0.2 Mm Pka In 30 Mm Mes-Bis-Tris -Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.2 Mm Mega 8, 0.5 Mm Pki And 18-23 % Methanol (V/V) 0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume, pH 7.0, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
7.0 |
NaN |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.114 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| T82 |
7BAQ |
7BAQ_3 |
(S,E)-3-(2-(3-bromo-4-hydroxybenzylidene)hydrazineyl)-2-(3-chlorophenyl)-3-oxopropan-1-aminium |
C16H15BrClN3O2 |
c1cc(cc(c1)Cl)[C@@H](CN)C(=O)N/N=C/c2ccc(c(c2)Br)O |
396.666 |
NaN |
NaN |
2 |
|
|
NC[C@@H](C(=O)N/N=C/c1ccc(O)c(Br)c1)c1cccc(Cl)c1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.981] |
[0.089] |
[0.34] |
[0.62] |
0 |
Crystal structure of the cAMP-dependent protein kinase A cocrystallized with a chiral ligand (S- and E-configuration) and PKI (5-24) |
1 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 0.2 Mm Pka In 100 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.2 Mm Mega 8, 0.5 Mm Pki And 18-23 % Methanol (V/V) 0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume |
2020-12-16 |
1.540 |
NaN |
Cricetulus griseus |
0.2204 |
Transferase |
Crystal Solvent Content, Vs (%): 48.60 Matthews Coefficient, Vm (Angstroms**3/Da): 2.39 Crystallization Conditions: 0.2 Mm Pka In 100 Mm Mes-Bis-Tris -Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.2 Mm Mega 8, 0.5 Mm Pki And 18-23 % Methanol (V/V) 0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume, pH 7.0, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
7.0 |
NaN |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.034 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| T82 |
7BAR |
7BAR_2 |
(S,E)-3-(2-(3-bromo-4-hydroxybenzylidene)hydrazineyl)-2-(3-chlorophenyl)-3-oxopropan-1-aminium |
C16H15BrClN3O2 |
c1cc(cc(c1)Cl)[C@@H](CN)C(=O)N/N=C/c2ccc(c(c2)Br)O |
396.666 |
NaN |
NaN |
2 |
|
|
NC[C@@H](C(=O)N/N=C/c1ccc(O)c(Br)c1)c1cccc(Cl)c1 |
[A, B] |
[Y, Y] |
[1.0, 1.0] |
[0.41, 0.59] |
[0.986, 0.986] |
[0.107, 0.107] |
[0.2, 0.22] |
[0.46, 0.45] |
2 |
Crystal structure of the cAMP-dependent protein kinase A with a chiral ligand (S- and E-configuration, soaked) |
1 |
1 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 0.2 Mm Pka In 100 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.2 Mm Mega 8 And 23 % Methanol (V/V) 0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume |
2020-12-16 |
1.370 |
NaN |
Cricetulus griseus |
0.1789 |
Transferase |
Crystal Solvent Content, Vs (%): 44.20 Matthews Coefficient, Vm (Angstroms**3/Da): 2.20 Crystallization Conditions: 0.2 Mm Pka In 100 Mm Mes-Bis-Tris -Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.2 Mm Mega 8 And 23 % Methanol (V/V) 0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume, pH 7.0, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
7.0 |
NaN |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.114 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
False |
[No, No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| UNU |
6SNX |
6SNX_2 |
BENZAMIDE |
C7H7NO |
c1ccc(cc1)C(=O)N |
121.137 |
['CHEMBL267373'] |
NaN |
1 |
|
|
NC(=O)c1ccccc1 |
[NaN, NaN] |
[N, N] |
[1.0, 1.0] |
[1.0, 1.0] |
[0.813, 0.966] |
[0.178, 0.073] |
[0.31, 0.45] |
[0.19, 0.27] |
0 |
Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with benzamide |
2 |
1 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 100 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.03 Mega 8 And 23 % Methanol (V/V)\n0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume |
2019-08-27 |
1.400 |
https://doi.org/10.1002/anie.202011295 |
Cricetulus griseus |
0.1734 |
Transferase |
Crystal Solvent Content, Vs (%): 43.70 Matthews Coefficient, Vm (Angstroms**3/Da): 2.18 Crystallization Conditions: 100 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.03 Mega 8 And 23 % Methanol (V/V) 0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.9 |
soaked |
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF |
353 |
0 |
PKACA |
41.114 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
False |
[No, No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[2.0] |
[1.0] |
[1.0] |
[A, X] |
[True] |
True |
True |
True |
Orthosteric, Allosteric |
| VUP |
4C38 |
4C38_3 |
4-(1-ethyl-6-methyl-imidazo[4,5-c]pyridin-2-yl)-1,2,5-oxadiazol-3-amine |
C11H12N6O |
CCn1c2cc(ncc2nc1c3c(non3)N)C |
244.253 |
NaN |
NaN |
1 |
|
|
CCn1c(-c2nonc2N)nc2cnc(C)cc21 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.971] |
[0.06] |
[0.99] |
[2.9] |
0 |
PKA-S6K1 Chimera with compound 21e (CCT239066) bound |
4 |
2 |
X-Ray Diffraction |
NaN; 18 Mg/Ml Protein In 25Mm Mes-Bis-Tris pH 6.5, 75Mm Licl, 0.1Mm Edta, 1Mm Mega-8, 1Mm Dtt And 1Mm Pki Peptide Mixed 1:1 With 8-16% Aqueous Methanol |
2013-08-21 |
1.580 |
https://doi.org/10.18632/oncotarget.1255 |
Bos taurus |
0.1778 |
Transferase/Inhibitor |
Crystal Solvent Content, Vs (%): 55.10 Matthews Coefficient, Vm (Angstroms**3/Da): 2.70 Crystallization Conditions: 18 Mg/Ml Protein In 25Mm Mes-Bis-Tris pH 6.5, 75Mm Licl, 0.1Mm Edta, 1Mm Mega-8, 1Mm Dtt And 1Mm Pki Peptide Mixed 1:1 With 8-16% Aqueous Methanol, pH 6.4 |
NaN |
6.5 |
soaked |
MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSYGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVLEYLPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
351 |
5 |
NaN |
40.949 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
YES |
2.7.11.11 |
True |
[No] |
1.58 |
2013.0 |
IC50 = 17.4 +/- 6.0 nM (AlphaScreen kinase assay) |
P00517 |
CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC |
7.76 |
IC=17.4nM |
IC50 |
= |
17.400 |
nM |
17.4 |
nM |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| VX6 |
3AMB |
3AMB_3 |
CYCLOPROPANECARBOXYLIC ACID {4-[4-(4-METHYL-PIPERAZIN-1-YL)-6-(5-METHYL-2H-PYRAZOL-3-YLAMINO)-PYRIMIDIN-2-YLSULFANYL]-PHENYL}-AMIDE |
C23H28N8OS |
Cc1cc([nH]n1)Nc2cc(nc(n2)Sc3ccc(cc3)NC(=O)C4CC4)N5CCN(CC5)C |
464.586 |
['CHEMBL572878'] |
NaN |
1 |
|
|
Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)[nH]n1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.956] |
[0.089] |
[1.79] |
[1.83] |
0 |
Protein kinase A sixfold mutant model of Aurora B with inhibitor VX-680 |
1 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; 25Mm Tris-Hcl, 25Mm Nacl, 1.5Mm Octanoyl-N-Methylglucamide, 1Mm (5-24)-Pki, 12-20% (V/V) Methanol, 2-Methyl-2,4-Pentanediol 30%, pH 7.5, Vapor Diffusion, Hanging Drop, Temperature 277K |
2010-08-18 |
2.250 |
https://doi.org/10.1042/BJ20110592 |
Homo sapiens |
0.25622 |
Transferase/Transferase Inhibitor |
Crystal Solvent Content, Vs (%): 51.83 Matthews Coefficient, Vm (Angstroms**3/Da): 2.55 Crystallization Conditions: 25Mm Tris-Hcl, 25Mm Nacl, 1.5Mm Octanoyl-N-Methylglucamide, 1Mm (5-24)-Pki, 12-20% (V/V) Methanol, 2-Methyl-2,4-Pentanediol 30%, pH 7.5, Vapor Diffusion, Hanging Drop, Temperature 277K |
NaN |
7.5 |
soaked |
MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIRTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRIQQAVNFPFLVKLEFSFKDNSNLYMVLEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIKVADFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
351 |
6 |
PKACA |
40.856 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
K47R, L95Q, M120L, V123A, Q181K, T183A |
2.7.11.11 |
True |
[No] |
2.25 |
2011.0 |
NaN |
P17612 |
CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC |
6.18 |
Ki=0.66uM |
Ki |
= |
0.660 |
uM |
660.0 |
nM |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| XFE |
3MVJ |
3MVJ_3 |
(3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine |
C11H15N5 |
Cc1c[nH]c2c1c(ncn2)[N@]3CC[C@H](C3)N |
217.27 |
['CHEMBL1173273'] |
NaN |
1 |
|
|
Cc1c[nH]c2ncnc(N3CC[C@@H](N)C3)c12 |
[NaN, NaN] |
[Y, Y] |
[1.0, 1.0] |
[1.0, 1.0] |
[0.938, 0.935] |
[0.141, 0.175] |
[0.95, 1.02] |
[3.96, 3.29] |
0 |
Human cyclic AMP-dependent protein kinase PKA inhibitor complex |
2 |
6 |
X-Ray Diffraction |
NaN; NaN |
2010-05-04 |
2.490 |
https://doi.org/10.1021/jm1003842 |
Homo sapiens |
0.30436 |
Transferase |
Crystal Solvent Content, Vs (%): 44.41 Matthews Coefficient, Vm (Angstroms**3/Da): 2.21 Crystallization Conditions: Null |
NaN |
NaN |
co-crystallized |
MGSSHHHHHHSSGLVPRGSHMGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
371 |
0 |
PKACA |
42.980 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No, No] |
2.49 |
2010.0 |
compound 5 |
P17612 |
CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC |
5.49 |
IC=3200nM |
IC50 |
= |
3200.000 |
nM |
3200.0 |
nM |
[A, B, C] |
[1.0, 0.0, 1.0] |
[1.0, 0.0, 1.0] |
[0.0, 0.0, 0.0] |
[A, nan, A] |
[False, False, False] |
False |
True |
True |
Orthosteric; nan; Orthosteric |
| Y27 |
2GNF |
2GNF_3 |
(R)-TRANS-4-(1-AMINOETHYL)-N-(4-PYRIDYL) CYCLOHEXANECARBOXAMIDE |
C14H21N3O |
C[C@H](C1CCC(CC1)C(=O)Nc2ccncc2)N |
247.336 |
NaN |
['DB08756'] |
2 |
|
|
C[C@@H](N)C1CCC(C(=O)Nc2ccncc2)CC1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.933] |
[0.116] |
[1.57] |
[1.37] |
0 |
Protein kinase A fivefold mutant model of Rho-kinase with Y-27632 |
1 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; Methanol, Licl, Mesbistris, Edta, Dtt, Mega8, pH 6.5, Vapor Diffusion, Hanging Drop, Temperature 278K |
2006-04-10 |
2.280 |
https://doi.org/10.1074/jbc.M512374200 |
Bos taurus |
0.25831 |
Transferase/Transferase Inhibitor |
Crystal Solvent Content, Vs (%): 52.49 Matthews Coefficient, Vm (Angstroms**3/Da): 2.59 Crystallization Conditions: Methanol, Licl, Mesbistris, Edta, Dtt, Mega8, pH 6.5, Vapor Diffusion, Hanging Drop, Temperature 278K |
NaN |
6.5 |
co-crystallized |
GNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTIGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYMPGGDMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIKVADFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
350 |
7 |
PKACA |
40.695 |
cAMP-Dependent Protein Kinase, Alpha-Catalytic Subunit |
L49I, V123M, E127D, Q181K, T183A |
2.7.11.11 |
True |
[No] |
2.28 |
2006.0 |
NaN |
P00517 |
CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC |
5.22 |
IC=6uM |
IC50 |
= |
6.000 |
uM |
6000.0 |
nM |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| Y27 |
2GNJ |
2GNJ_3 |
(R)-TRANS-4-(1-AMINOETHYL)-N-(4-PYRIDYL) CYCLOHEXANECARBOXAMIDE |
C14H21N3O |
C[C@H](C1CCC(CC1)C(=O)Nc2ccncc2)N |
247.336 |
NaN |
['DB08756'] |
2 |
|
|
C[C@@H](N)C1CCC(C(=O)Nc2ccncc2)CC1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.949] |
[0.103] |
[1.26] |
[1.03] |
0 |
PKA three fold mutant model of Rho-kinase with Y-27632 |
1 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; Licl, Mesbistris, Edta, Dtt, Mega8, Methanol, pH 6.5, Vapor Diffusion, Hanging Drop, Temperature 278K |
2006-04-10 |
2.280 |
https://doi.org/10.1074/jbc.M512374200 |
Bos taurus |
0.26185 |
Transferase/Transferase Inhibitor |
Crystal Solvent Content, Vs (%): 51.83 Matthews Coefficient, Vm (Angstroms**3/Da): 2.55 Crystallization Conditions: Licl, Mesbistris, Edta, Dtt, Mega8, Methanol, pH 6.5, Vapor Diffusion, Hanging Drop, Temperature 278K |
NaN |
6.5 |
co-crystallized |
GNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTIGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIKVADFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
350 |
5 |
PKACA |
40.677 |
cAMP-Dependent Protein Kinase, Alpha-Catalytic Subunit |
L49I, Q181K, T183A |
2.7.11.11 |
True |
[No] |
2.28 |
2006.0 |
NaN |
P00517 |
CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC |
5.22 |
IC=6uM |
IC50 |
= |
6.000 |
uM |
6000.0 |
nM |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| YTP |
3OOG |
3OOG_3 |
1-(4-hydroxy-3-methylphenyl)ethanone |
C9H10O2 |
Cc1cc(ccc1O)C(=O)C |
150.174 |
['CHEMBL375739'] |
NaN |
1 |
|
|
CC(=O)c1ccc(O)c(C)c1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.925] |
[0.129] |
[0.94] |
[0.86] |
0 |
human cAMP-dependent protein kinase in complex with a small fragment |
1 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Sitting Drop; 5 Mm Mes, 5Mm Bistris-Propane, 75Mm Licl, 1Mm Dtt, 0.1 Mm Edta Equilibrated Against Water/Ethanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K |
2010-08-31 |
2.000 |
NaN |
Homo sapiens |
0.2762 |
Transferase |
Crystal Solvent Content, Vs (%): 51.64 Matthews Coefficient, Vm (Angstroms**3/Da): 2.54 Crystallization Conditions: 5 Mm Mes, 5Mm Bistris-Propane, 75Mm Licl, 1Mm Dtt, 0.1 Mm Edta Equilibrated Against Water/Ethanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K |
NaN |
6.9 |
NaN |
MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
351 |
0 |
PKACA |
40.809 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| Z21 |
4C37 |
4C37_3 |
4-(6-bromo-1-ethyl-1H-imidazo[4,5-c]pyridin-2-yl)-1,2,5-oxadiazol-3-amine |
C10H9BrN6O |
CCn1c2cc(ncc2nc1c3c(non3)N)Br |
309.122 |
NaN |
NaN |
1 |
|
|
CCn1c(-c2nonc2N)nc2cnc(Br)cc21 |
[NaN] |
[Y] |
[1.0] |
[0.9] |
[0.991] |
[0.08] |
[0.75] |
[3.2] |
0 |
PKA-S6K1 Chimera with compound 21a (CCT196539) bound |
2 |
2 |
X-Ray Diffraction |
NaN; 18 Mg/Ml Protein In 25Mm Mes-Bis-Tris pH 6.5, 75Mm Licl, 0.1Mm Edta, 1Mm Mega-8, 1Mm Dtt And 1Mm Pki Peptide Mixed 1:1 With 8-16% Aqueous Methanol |
2013-08-21 |
1.700 |
https://doi.org/10.18632/oncotarget.1255 |
Bos taurus |
0.1792 |
Transferase/Inhibitor |
Crystal Solvent Content, Vs (%): 52.80 Matthews Coefficient, Vm (Angstroms**3/Da): 2.60 Crystallization Conditions: 18 Mg/Ml Protein In 25Mm Mes-Bis-Tris pH 6.5, 75Mm Licl, 0.1Mm Edta, 1Mm Mega-8, 1Mm Dtt And 1Mm Pki Peptide Mixed 1:1 With 8-16% Aqueous Methanol, pH 6.4 |
NaN |
6.5 |
soaked |
MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSYGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVLEYLPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
351 |
5 |
NaN |
40.949 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
YES |
2.7.11.11 |
True |
[No] |
1.70 |
2013.0 |
IC50 = 19.7 +/- 2.6 nM (AlphaScreen kinase assay) |
P00517 |
CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC |
7.71 |
IC=19.7nM |
IC50 |
= |
19.700 |
nM |
19.7 |
nM |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| ZO9 |
4C36 |
4C36_3 |
4-[1-(cyclopropylmethyl)-1H-benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine |
C13H13N5O |
c1ccc2c(c1)nc(n2CC3CC3)c4c(non4)N |
255.275 |
['CHEMBL1078930'] |
NaN |
1 |
|
|
Nc1nonc1-c1nc2ccccc2n1CC1CC1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.957] |
[0.096] |
[0.62] |
[0.72] |
0 |
PKA-S6K1 Chimera with compound 15e (CCT147581) bound |
2 |
2 |
X-Ray Diffraction |
NaN; 18 Mg/Ml Protein In 25Mm Mes-Bis-Tris pH 6.5, 75Mm Licl, 0.1Mm Edta, 1Mm Mega-8, 1Mm Dtt And 1Mm Pki Peptide Mixed 1:1 With 8-16% Aqueous Methanol |
2013-08-21 |
1.980 |
https://doi.org/10.18632/oncotarget.1255 |
Bos taurus |
0.1901 |
Transferase/Inhibitor |
Crystal Solvent Content, Vs (%): 52.25 Matthews Coefficient, Vm (Angstroms**3/Da): 2.58 Crystallization Conditions: 18 Mg/Ml Protein In 25Mm Mes-Bis-Tris pH 6.5, 75Mm Licl, 0.1Mm Edta, 1Mm Mega-8, 1Mm Dtt And 1Mm Pki Peptide Mixed 1:1 With 8-16% Aqueous Methanol, pH 6.4 |
NaN |
6.5 |
soaked |
MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSYGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVLEYLPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
351 |
5 |
NaN |
41.029 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
YES |
2.7.11.11 |
True |
[No] |
1.98 |
2013.0 |
IC50 (AlphaScreen kinase assay) |
P00517 |
CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC |
7.70 |
IC=19.8nM |
IC50 |
= |
19.800 |
nM |
19.8 |
nM |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |
| ZWG |
8SF8 |
8SF8_3 |
N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-D-leucinamide |
C19H22N4O |
CC(C)C[C@H](C(=O)Nc1ccc(cc1)c2ccnc3c2cc[nH]3)N |
322.404 |
NaN |
NaN |
1 |
|
|
CC(C)C[C@@H](N)C(=O)Nc1ccc(-c2ccnc3[nH]ccc23)cc1 |
[NaN] |
[Y] |
[1.0] |
[0.858] |
[0.82] |
[0.22] |
[1.64] |
[1.2] |
0 |
Structure of bovine PKA bound to (R)-N-(4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl)-2-amino-4-methylpentanamide |
1 |
2 |
X-Ray Diffraction |
Vapor Diffusion, Hanging Drop; 13 Mg/Ml Pka\n1.25 Ul + 1.25 Ul\n0.85 Mm Pki(5-24)\n\n25 Mm Bis-Tris pH = 7.0\n150 Mm Kcl\n1.5 Mm N-Octanoyl N-Methylglucamide (Onmg) |
2023-04-10 |
1.700 |
https://doi.org/10.1021/acs.jmedchem.3c01807 |
Bos taurus |
0.2198 |
Cytosolic Protein |
Crystal Solvent Content, Vs (%): 51.89 Matthews Coefficient, Vm (Angstroms**3/Da): 2.56 Crystallization Conditions: 13 Mg/Ml Pka 1.25 Ul + 1.25 Ul 0.85 Mm Pki(5-24) 25 Mm Bis-Tris pH = 7.0 150 Mm Kcl 1.5 Mm N-Octanoyl N- Methylglucamide (Onmg), pH 7, Vapor Diffusion, Hanging Drop |
NaN |
7 |
co-crystallized |
GHMGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF |
353 |
0 |
PKACA |
41.113 |
cAMP-Dependent Protein Kinase Catalytic Subunit Alpha |
NaN |
2.7.11.11 |
True |
[No] |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
NaN |
[A] |
[1.0] |
[1.0] |
[0.0] |
[A] |
[False] |
True |
True |
True |
Orthosteric |